Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 3\Exo IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.98389 -0.16862 -0.60348 O 3.25515 -0.65164 -0.16832 O 1.45962 1.18658 -0.55359 C -3.01053 0.2713 -0.59322 C -2.13052 1.19726 -0.14381 C -0.88554 0.81561 0.5136 C -1.56551 -1.55531 0.12495 C -2.7186 -1.13983 -0.45103 H -3.94747 0.55248 -1.06872 H -2.32801 2.26472 -0.24873 H -1.33684 -2.61441 0.23672 H -3.4576 -1.84933 -0.82379 C -0.58467 -0.60623 0.64651 C 0.63157 -1.0439 1.10599 H 1.24717 -0.46805 1.78921 C 0.04258 1.76601 0.85083 H -0.06703 2.80544 0.56421 H 0.8669 1.5932 1.5331 H 0.88982 -2.09504 1.12603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.983893 -0.168621 -0.603476 2 8 0 3.255152 -0.651637 -0.168318 3 8 0 1.459617 1.186584 -0.553588 4 6 0 -3.010530 0.271296 -0.593222 5 6 0 -2.130524 1.197257 -0.143814 6 6 0 -0.885539 0.815607 0.513602 7 6 0 -1.565510 -1.555312 0.124951 8 6 0 -2.718602 -1.139830 -0.451032 9 1 0 -3.947474 0.552477 -1.068720 10 1 0 -2.328013 2.264723 -0.248733 11 1 0 -1.336837 -2.614411 0.236724 12 1 0 -3.457598 -1.849330 -0.823790 13 6 0 -0.584666 -0.606227 0.646505 14 6 0 0.631565 -1.043904 1.105989 15 1 0 1.247171 -0.468045 1.789213 16 6 0 0.042575 1.766007 0.850826 17 1 0 -0.067030 2.805437 0.564207 18 1 0 0.866903 1.593198 1.533098 19 1 0 0.889822 -2.095044 1.126027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427854 0.000000 3 O 1.453938 2.598352 0.000000 4 C 5.013770 6.347529 4.563062 0.000000 5 C 4.359511 5.694253 3.613467 1.354172 0.000000 6 C 3.232678 4.445576 2.603128 2.457015 1.458712 7 C 3.879662 4.913392 4.138817 2.437284 2.822784 8 C 4.804159 6.000333 4.783329 1.448004 2.429443 9 H 5.993125 7.357883 5.468463 1.087670 2.138340 10 H 4.963823 6.299472 3.949869 2.135007 1.090639 11 H 4.208928 5.010280 4.784591 3.437639 3.911977 12 H 5.699399 6.850192 5.785221 2.179469 3.391929 13 C 2.889887 3.925583 2.972118 2.862130 2.503365 14 C 2.348868 2.942948 2.900852 4.228703 3.770139 15 H 2.521383 2.810271 2.876047 4.934637 4.233042 16 C 3.102659 4.147808 2.077527 3.693357 2.456653 17 H 3.796681 4.850242 2.490141 4.052864 2.710266 18 H 2.986071 3.692944 2.207012 4.615533 3.457365 19 H 2.810565 3.058356 3.730262 4.875257 4.644807 6 7 8 9 10 6 C 0.000000 7 C 2.496932 0.000000 8 C 2.848574 1.354254 0.000000 9 H 3.456650 3.397260 2.180726 0.000000 10 H 2.182160 3.913275 3.432851 2.495359 0.000000 11 H 3.470642 1.089254 2.134636 4.306831 5.002404 12 H 3.937765 2.136949 1.090162 2.463462 4.304891 13 C 1.459383 1.461108 2.458252 3.948806 3.476070 14 C 2.471904 2.459901 3.695556 5.314639 4.641270 15 H 2.797034 3.444284 4.604058 6.016110 4.939958 16 C 1.370539 3.760850 4.214596 4.591057 2.660345 17 H 2.152195 4.631902 4.860728 4.774948 2.462780 18 H 2.171422 4.220501 4.925653 5.570528 3.719322 19 H 3.463937 2.705941 4.052194 5.935125 5.590348 11 12 13 14 15 11 H 0.000000 12 H 2.491519 0.000000 13 C 2.183228 3.458441 0.000000 14 C 2.663967 4.592822 1.371825 0.000000 15 H 3.700568 5.556130 2.163447 1.085071 0.000000 16 C 4.633353 5.303415 2.462249 2.882294 2.706032 17 H 5.576236 5.923626 3.451691 3.949556 3.734093 18 H 4.923518 6.008929 2.780390 2.681812 2.111616 19 H 2.453286 4.770977 2.149566 1.082586 1.792942 16 17 18 19 16 C 0.000000 17 H 1.083780 0.000000 18 H 1.083916 1.811216 0.000000 19 H 3.962484 5.024532 3.710709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112416 0.6908380 0.5919175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3132739212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774765725E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10169 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40143 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02281 0.03063 0.04075 Alpha virt. eigenvalues -- 0.08867 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.801854 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.633143 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.638825 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221130 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142540 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259782 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.055112 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856676 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858725 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.795500 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821432 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.089174 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852241 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852399 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.823306 Mulliken charges: 1 1 S 1.198146 2 O -0.633143 3 O -0.638825 4 C -0.221130 5 C -0.069793 6 C -0.142540 7 C -0.259782 8 C -0.055112 9 H 0.154486 10 H 0.143324 11 H 0.160587 12 H 0.141275 13 C 0.204500 14 C -0.543441 15 H 0.178568 16 C -0.089174 17 H 0.147759 18 H 0.147601 19 H 0.176694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.198146 2 O -0.633143 3 O -0.638825 4 C -0.066644 5 C 0.073530 6 C -0.142540 7 C -0.099195 8 C 0.086163 13 C 0.204500 14 C -0.188178 16 C 0.206186 APT charges: 1 1 S 1.198146 2 O -0.633143 3 O -0.638825 4 C -0.221130 5 C -0.069793 6 C -0.142540 7 C -0.259782 8 C -0.055112 9 H 0.154486 10 H 0.143324 11 H 0.160587 12 H 0.141275 13 C 0.204500 14 C -0.543441 15 H 0.178568 16 C -0.089174 17 H 0.147759 18 H 0.147601 19 H 0.176694 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.198146 2 O -0.633143 3 O -0.638825 4 C -0.066644 5 C 0.073530 6 C -0.142540 7 C -0.099195 8 C 0.086163 13 C 0.204500 14 C -0.188178 16 C 0.206186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8209 Y= 0.5587 Z= -0.3783 Tot= 2.9004 N-N= 3.373132739212D+02 E-N=-6.031431230681D+02 KE=-3.430471827984D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.258 -14.941 106.610 18.803 -1.831 37.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008104 0.000018176 -0.000035727 2 8 -0.000008734 -0.000003981 0.000016834 3 8 -0.000004360 -0.000003728 -0.000003875 4 6 -0.000000530 -0.000002617 -0.000000508 5 6 0.000002245 0.000001304 0.000000375 6 6 -0.000002563 0.000002286 0.000001778 7 6 0.000004375 0.000000167 0.000003551 8 6 -0.000003496 0.000002132 -0.000001431 9 1 -0.000000272 0.000000164 0.000000293 10 1 -0.000000297 -0.000000067 0.000000346 11 1 -0.000000291 -0.000000204 -0.000000136 12 1 0.000000298 0.000000071 -0.000000002 13 6 -0.000023433 0.000008560 -0.000006480 14 6 0.000042642 -0.000013615 -0.000002159 15 1 -0.000008265 -0.000000292 0.000015744 16 6 0.000001074 -0.000002759 -0.000000673 17 1 0.000004059 -0.000000305 -0.000000699 18 1 -0.000002645 0.000002977 0.000004675 19 1 -0.000007910 -0.000008269 0.000008095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042642 RMS 0.000009757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.942459 -0.165641 -0.591308 2 8 0 3.208635 -0.653360 -0.151137 3 8 0 1.424494 1.184738 -0.547925 4 6 0 -3.058448 0.272916 -0.575997 5 6 0 -2.180892 1.198773 -0.126246 6 6 0 -0.934380 0.819880 0.535139 7 6 0 -1.614001 -1.555155 0.141923 8 6 0 -2.765812 -1.139967 -0.433506 9 1 0 -3.995285 0.552250 -1.052967 10 1 0 -2.378261 2.266290 -0.231528 11 1 0 -1.384639 -2.614226 0.253434 12 1 0 -3.505333 -1.848478 -0.806949 13 6 0 -0.632054 -0.606415 0.667811 14 6 0 0.573425 -1.046833 1.138441 15 1 0 1.201654 -0.463933 1.803890 16 6 0 -0.021362 1.772625 0.884588 17 1 0 -0.135224 2.813826 0.607551 18 1 0 0.820587 1.596368 1.543959 19 1 0 0.834695 -2.097049 1.157927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426472 0.000000 3 O 1.446960 2.592143 0.000000 4 C 5.020123 6.349396 4.574821 0.000000 5 C 4.368058 5.698949 3.629989 1.352624 0.000000 6 C 3.242890 4.450392 2.621152 2.458752 1.461089 7 C 3.888031 4.914971 4.149140 2.437967 2.824429 8 C 4.810616 6.000879 4.793330 1.449889 2.430276 9 H 5.998775 7.359570 5.479883 1.087746 2.137482 10 H 4.971152 6.304302 3.966208 2.134210 1.090702 11 H 4.216484 5.010674 4.792237 3.438776 3.913711 12 H 5.705863 6.850969 5.794022 2.180219 3.391642 13 C 2.899617 3.927312 2.985906 2.864903 2.507614 14 C 2.375454 2.960096 2.923706 4.227474 3.772060 15 H 2.524825 2.808200 2.880765 4.935107 4.234576 16 C 3.129175 4.170253 2.118538 3.688675 2.452480 17 H 3.825082 4.876308 2.534121 4.049969 2.707695 18 H 2.987079 3.692886 2.215880 4.614397 3.457824 19 H 2.831483 3.071397 3.745386 4.876453 4.648151 6 7 8 9 10 6 C 0.000000 7 C 2.501459 0.000000 8 C 2.851915 1.352838 0.000000 9 H 3.458735 3.396974 2.181498 0.000000 10 H 2.182813 3.914971 3.434177 2.495489 0.000000 11 H 3.474936 1.089345 2.133768 4.306823 5.004189 12 H 3.940956 2.136243 1.090109 2.462533 4.304964 13 C 1.464008 1.463177 2.459777 3.951570 3.480011 14 C 2.474281 2.456882 3.691909 5.313421 4.643926 15 H 2.796524 3.446855 4.604753 6.016846 4.940935 16 C 1.365078 3.763266 4.213380 4.586447 2.654127 17 H 2.149352 4.635902 4.861715 4.772015 2.456637 18 H 2.168078 4.221969 4.925460 5.570174 3.719379 19 H 3.467848 2.705924 4.051212 5.935954 5.593961 11 12 13 14 15 11 H 0.000000 12 H 2.491611 0.000000 13 C 2.183896 3.460256 0.000000 14 C 2.659694 4.589492 1.366982 0.000000 15 H 3.703591 5.557802 2.161819 1.085019 0.000000 16 C 4.636954 5.302050 2.465718 2.892673 2.709812 17 H 5.581236 5.924148 3.456663 3.960899 3.736600 18 H 4.925199 6.008936 2.780298 2.685526 2.111307 19 H 2.451739 4.770573 2.147919 1.082402 1.794155 16 17 18 19 16 C 0.000000 17 H 1.083427 0.000000 18 H 1.083843 1.809044 0.000000 19 H 3.972647 5.035906 3.713563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973017 0.6881791 0.5904964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9600615064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.090161 0.002164 0.034677 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387156118950E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001746484 0.000036611 -0.001601668 2 8 0.000153206 -0.000423279 -0.000099261 3 8 0.001256967 0.000162741 -0.001509354 4 6 -0.000090853 -0.000132390 -0.000126143 5 6 -0.000123123 0.000082883 0.000060090 6 6 -0.000487624 -0.000069237 0.000211106 7 6 0.000059835 -0.000053474 -0.000012552 8 6 -0.000081427 0.000011022 -0.000125356 9 1 0.000000938 -0.000011956 -0.000024588 10 1 -0.000022924 0.000002263 -0.000011412 11 1 -0.000000872 -0.000007461 -0.000016640 12 1 0.000001887 -0.000001213 -0.000015631 13 6 -0.000410934 0.000081492 0.000129086 14 6 -0.000525648 -0.000340216 0.001378852 15 1 -0.000089156 -0.000062136 -0.000003883 16 6 -0.000920555 0.000623566 0.001405044 17 1 -0.000203180 0.000049591 0.000265489 18 1 -0.000167069 0.000092748 -0.000067751 19 1 -0.000095951 -0.000041555 0.000164571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746484 RMS 0.000529822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003287 at pt 18 Maximum DWI gradient std dev = 0.070360767 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.26914 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.949306 -0.164028 -0.598007 2 8 0 3.209976 -0.657104 -0.152010 3 8 0 1.436325 1.183232 -0.560536 4 6 0 -3.059060 0.272973 -0.577224 5 6 0 -2.183937 1.199052 -0.126323 6 6 0 -0.936614 0.822452 0.538630 7 6 0 -1.614834 -1.555867 0.140860 8 6 0 -2.765654 -1.141061 -0.434585 9 1 0 -3.995409 0.550798 -1.056185 10 1 0 -2.381440 2.266529 -0.232209 11 1 0 -1.384629 -2.614905 0.251626 12 1 0 -3.505101 -1.848987 -0.809133 13 6 0 -0.632816 -0.607220 0.670900 14 6 0 0.563186 -1.050145 1.153253 15 1 0 1.201225 -0.461650 1.803554 16 6 0 -0.036543 1.777724 0.899815 17 1 0 -0.157604 2.821067 0.635121 18 1 0 0.819406 1.599457 1.539488 19 1 0 0.825391 -2.099916 1.174587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425246 0.000000 3 O 1.442105 2.588353 0.000000 4 C 5.027438 6.351902 4.586647 0.000000 5 C 4.377690 5.704408 3.646242 1.351582 0.000000 6 C 3.254784 4.456487 2.639917 2.460047 1.462807 7 C 3.896952 4.916538 4.159831 2.438460 2.825746 8 C 4.817899 6.001852 4.803626 1.451181 2.430956 9 H 6.005043 7.361667 5.490844 1.087814 2.136892 10 H 4.979637 6.310151 3.982042 2.133651 1.090746 11 H 4.224192 5.010620 4.800337 3.439557 3.915099 12 H 5.712636 6.851617 5.802917 2.180700 3.391496 13 C 2.910996 3.930232 3.000583 2.866917 2.510808 14 C 2.402798 2.977195 2.947443 4.226803 3.773975 15 H 2.532923 2.810252 2.889608 4.935363 4.235762 16 C 3.155546 4.192209 2.157635 3.685312 2.449310 17 H 3.856224 4.904880 2.579284 4.047345 2.704950 18 H 2.992564 3.697034 2.227989 4.613298 3.457646 19 H 2.855334 3.086716 3.763370 4.877336 4.650979 6 7 8 9 10 6 C 0.000000 7 C 2.504916 0.000000 8 C 2.854456 1.351883 0.000000 9 H 3.460268 3.396777 2.181988 0.000000 10 H 2.183364 3.916322 3.435149 2.495509 0.000000 11 H 3.478291 1.089415 2.133150 4.306764 5.005609 12 H 3.943371 2.135770 1.090058 2.461790 4.304989 13 C 1.467566 1.464661 2.460910 3.953588 3.483063 14 C 2.476647 2.454479 3.689265 5.312761 4.646575 15 H 2.796302 3.448486 4.605106 6.017322 4.941942 16 C 1.361296 3.765614 4.212835 4.583001 2.649330 17 H 2.147237 4.639543 4.862576 4.769002 2.450555 18 H 2.165423 4.223476 4.925450 5.569528 3.718778 19 H 3.471215 2.705417 4.050240 5.936560 5.597203 11 12 13 14 15 11 H 0.000000 12 H 2.491634 0.000000 13 C 2.184447 3.461575 0.000000 14 C 2.656198 4.586945 1.363550 0.000000 15 H 3.705622 5.558808 2.160510 1.084579 0.000000 16 C 4.640331 5.301361 2.468989 2.901853 2.713598 17 H 5.585915 5.924610 3.461251 3.971685 3.740038 18 H 4.927190 6.009088 2.780794 2.689836 2.112742 19 H 2.449747 4.769829 2.146674 1.082232 1.794650 16 17 18 19 16 C 0.000000 17 H 1.083181 0.000000 18 H 1.083333 1.806864 0.000000 19 H 3.981774 5.047115 3.717331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828087 0.6852881 0.5889539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5775859688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000382 0.000088 0.000339 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422883973050E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002647543 0.000339340 -0.002454145 2 8 0.000253098 -0.000714021 -0.000183143 3 8 0.002051610 -0.000005760 -0.002301199 4 6 -0.000118256 -0.000099327 -0.000188347 5 6 -0.000332060 0.000067005 0.000062649 6 6 -0.000532688 0.000120116 0.000423128 7 6 -0.000022831 -0.000080869 -0.000084624 8 6 -0.000042679 -0.000073903 -0.000187135 9 1 0.000001153 -0.000018414 -0.000038972 10 1 -0.000038476 0.000001847 -0.000009267 11 1 0.000000523 -0.000007850 -0.000022964 12 1 0.000004280 -0.000005062 -0.000028174 13 6 -0.000352289 0.000023989 0.000339450 14 6 -0.001165726 -0.000418549 0.002059520 15 1 -0.000064445 -0.000027623 -0.000000339 16 6 -0.001749250 0.000802263 0.002082395 17 1 -0.000285336 0.000048555 0.000368635 18 1 -0.000128799 0.000086803 -0.000062032 19 1 -0.000125372 -0.000038542 0.000224565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647543 RMS 0.000820268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002063 at pt 18 Maximum DWI gradient std dev = 0.039052578 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.53827 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.956452 -0.162529 -0.604805 2 8 0 3.211521 -0.661279 -0.153031 3 8 0 1.447997 1.182225 -0.573096 4 6 0 -3.059795 0.272835 -0.578561 5 6 0 -2.187164 1.199245 -0.126097 6 6 0 -0.939296 0.824774 0.542253 7 6 0 -1.615642 -1.556454 0.139889 8 6 0 -2.765536 -1.142118 -0.435884 9 1 0 -3.995495 0.549268 -1.059731 10 1 0 -2.384943 2.266649 -0.232577 11 1 0 -1.384474 -2.615434 0.249762 12 1 0 -3.504617 -1.849634 -0.811788 13 6 0 -0.634003 -0.607750 0.674046 14 6 0 0.553070 -1.052898 1.168118 15 1 0 1.199857 -0.459392 1.804408 16 6 0 -0.051250 1.782551 0.914813 17 1 0 -0.180595 2.827958 0.663401 18 1 0 0.817166 1.602943 1.536376 19 1 0 0.815525 -2.102379 1.192280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424097 0.000000 3 O 1.438018 2.585533 0.000000 4 C 5.035173 6.354766 4.598609 0.000000 5 C 4.387841 5.710349 3.662580 1.350720 0.000000 6 C 3.267394 4.463301 2.659124 2.461174 1.464273 7 C 3.906078 4.918195 4.170682 2.438862 2.826882 8 C 4.825483 6.003034 4.814068 1.452253 2.431556 9 H 6.011596 7.364008 5.501732 1.087876 2.136400 10 H 4.988704 6.316606 3.997919 2.133173 1.090782 11 H 4.231880 5.010403 4.808555 3.440192 3.916294 12 H 5.719478 6.852201 5.811843 2.181086 3.391389 13 C 2.923035 3.933825 3.015641 2.868610 2.513517 14 C 2.430122 2.994355 2.971278 4.226257 3.775715 15 H 2.542611 2.814094 2.899828 4.935518 4.236725 16 C 3.181736 4.214057 2.195907 3.682493 2.446603 17 H 3.888230 4.934348 2.624819 4.044863 2.702283 18 H 2.999920 3.703207 2.241612 4.612263 3.457280 19 H 2.879973 3.102809 3.782220 4.878076 4.653491 6 7 8 9 10 6 C 0.000000 7 C 2.507904 0.000000 8 C 2.856670 1.351090 0.000000 9 H 3.461591 3.396595 2.182378 0.000000 10 H 2.183864 3.917483 3.435969 2.495488 0.000000 11 H 3.481202 1.089472 2.132628 4.306686 5.006828 12 H 3.945472 2.135385 1.090011 2.461131 4.304990 13 C 1.470611 1.465940 2.461895 3.955288 3.485674 14 C 2.478813 2.452374 3.686994 5.312221 4.649007 15 H 2.796085 3.449812 4.605362 6.017672 4.942813 16 C 1.358221 3.767862 4.212531 4.580052 2.645180 17 H 2.145472 4.642897 4.863317 4.766034 2.444789 18 H 2.163097 4.224987 4.925537 5.568816 3.717957 19 H 3.474213 2.704835 4.049323 5.937062 5.600145 11 12 13 14 15 11 H 0.000000 12 H 2.491655 0.000000 13 C 2.184953 3.462716 0.000000 14 C 2.653107 4.584718 1.360664 0.000000 15 H 3.707318 5.559616 2.159345 1.084180 0.000000 16 C 4.643496 5.300911 2.472065 2.910178 2.717160 17 H 5.590254 5.924961 3.465513 3.981714 3.743556 18 H 4.929229 6.009323 2.781486 2.694226 2.114597 19 H 2.447767 4.769045 2.145604 1.082070 1.794942 16 17 18 19 16 C 0.000000 17 H 1.082965 0.000000 18 H 1.082934 1.805069 0.000000 19 H 3.990109 5.057686 3.721265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9683865 0.6822908 0.5873579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1879284984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470564383625E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003259761 0.000468823 -0.002998073 2 8 0.000335998 -0.000963003 -0.000229674 3 8 0.002433569 0.000011274 -0.002719514 4 6 -0.000153378 -0.000113344 -0.000238639 5 6 -0.000470585 0.000048040 0.000109881 6 6 -0.000626734 0.000191051 0.000556794 7 6 -0.000058820 -0.000075764 -0.000106443 8 6 -0.000030602 -0.000112515 -0.000254084 9 1 0.000001403 -0.000022774 -0.000050531 10 1 -0.000051246 0.000000183 -0.000003838 11 1 0.000003007 -0.000006246 -0.000027121 12 1 0.000009114 -0.000008851 -0.000040671 13 6 -0.000396729 0.000033336 0.000456783 14 6 -0.001456340 -0.000392362 0.002443615 15 1 -0.000072185 -0.000012565 0.000022523 16 6 -0.002116098 0.000856451 0.002420700 17 1 -0.000329419 0.000044393 0.000427570 18 1 -0.000128628 0.000088694 -0.000042105 19 1 -0.000152088 -0.000034819 0.000272826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259761 RMS 0.000987017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001378 at pt 14 Maximum DWI gradient std dev = 0.021741005 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80743 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.963949 -0.161069 -0.611794 2 8 0 3.213191 -0.665996 -0.154107 3 8 0 1.459470 1.181696 -0.585567 4 6 0 -3.060677 0.272492 -0.580018 5 6 0 -2.190644 1.199338 -0.125513 6 6 0 -0.942465 0.826872 0.546057 7 6 0 -1.616422 -1.556894 0.139019 8 6 0 -2.765425 -1.143157 -0.437454 9 1 0 -3.995577 0.547635 -1.063601 10 1 0 -2.388887 2.266637 -0.232472 11 1 0 -1.384149 -2.615788 0.247868 12 1 0 -3.503800 -1.850453 -0.815023 13 6 0 -0.635624 -0.607991 0.677320 14 6 0 0.543097 -1.055005 1.183044 15 1 0 1.197417 -0.457027 1.806635 16 6 0 -0.065415 1.786994 0.929524 17 1 0 -0.203608 2.834295 0.691865 18 1 0 0.813793 1.606592 1.534853 19 1 0 0.805148 -2.104337 1.211004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423037 0.000000 3 O 1.434644 2.583729 0.000000 4 C 5.043397 6.357954 4.610685 0.000000 5 C 4.398616 5.716793 3.679035 1.350028 0.000000 6 C 3.280837 4.470835 2.678762 2.462155 1.465500 7 C 3.915495 4.919835 4.181628 2.439168 2.827812 8 C 4.833412 6.004317 4.824585 1.453121 2.432070 9 H 6.018499 7.366574 5.512539 1.087930 2.136002 10 H 4.998482 6.323745 4.013929 2.132769 1.090810 11 H 4.239626 5.009871 4.816811 3.440683 3.917274 12 H 5.726395 6.852570 5.820707 2.181394 3.391316 13 C 2.935870 3.938021 3.031053 2.870023 2.515764 14 C 2.457516 3.011429 2.995089 4.225853 3.777265 15 H 2.554204 2.819844 2.911479 4.935552 4.237416 16 C 3.207636 4.235643 2.233195 3.680222 2.444390 17 H 3.920464 4.964093 2.669972 4.042693 2.699909 18 H 3.009249 3.711381 2.256905 4.611293 3.456778 19 H 2.905461 3.119459 3.801818 4.878697 4.655676 6 7 8 9 10 6 C 0.000000 7 C 2.510426 0.000000 8 C 2.858583 1.350448 0.000000 9 H 3.462725 3.396427 2.182684 0.000000 10 H 2.184300 3.918430 3.436639 2.495434 0.000000 11 H 3.483663 1.089520 2.132189 4.306593 5.007823 12 H 3.947283 2.135081 1.089965 2.460581 4.304976 13 C 1.473165 1.467021 2.462759 3.956711 3.487856 14 C 2.480748 2.450593 3.685120 5.311820 4.651185 15 H 2.795809 3.450846 4.605521 6.017871 4.943467 16 C 1.355765 3.769895 4.212419 4.577633 2.641744 17 H 2.144042 4.645883 4.863990 4.763350 2.439688 18 H 2.161047 4.226339 4.925639 5.568069 3.717022 19 H 3.476823 2.704227 4.048491 5.937486 5.602758 11 12 13 14 15 11 H 0.000000 12 H 2.491665 0.000000 13 C 2.185399 3.463703 0.000000 14 C 2.650448 4.582836 1.358294 0.000000 15 H 3.708704 5.560230 2.158281 1.083779 0.000000 16 C 4.646311 5.300656 2.474813 2.917451 2.720238 17 H 5.594124 5.925272 3.469320 3.990675 3.746783 18 H 4.931102 6.009549 2.782184 2.698360 2.116496 19 H 2.445861 4.768257 2.144690 1.081920 1.795072 16 17 18 19 16 C 0.000000 17 H 1.082783 0.000000 18 H 1.082578 1.803605 0.000000 19 H 3.997446 5.067266 3.725043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9540752 0.6791856 0.5857152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7925374961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524167441102E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003612497 0.000540512 -0.003272962 2 8 0.000380915 -0.001148743 -0.000260410 3 8 0.002580402 0.000055845 -0.002876489 4 6 -0.000181826 -0.000132120 -0.000271214 5 6 -0.000570442 0.000025219 0.000166885 6 6 -0.000703068 0.000220898 0.000642926 7 6 -0.000078083 -0.000057685 -0.000107877 8 6 -0.000016547 -0.000134839 -0.000313826 9 1 0.000001350 -0.000025604 -0.000057860 10 1 -0.000061400 -0.000001772 0.000004177 11 1 0.000005786 -0.000003654 -0.000028493 12 1 0.000014950 -0.000012108 -0.000051895 13 6 -0.000441715 0.000056468 0.000535631 14 6 -0.001585720 -0.000301412 0.002595304 15 1 -0.000079310 0.000001378 0.000045706 16 6 -0.002243042 0.000824258 0.002522631 17 1 -0.000341541 0.000033759 0.000445426 18 1 -0.000127550 0.000085412 -0.000015416 19 1 -0.000165657 -0.000025812 0.000297757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612497 RMS 0.001063531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015062438 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 1.07661 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.971774 -0.159612 -0.618938 2 8 0 3.214939 -0.671242 -0.155253 3 8 0 1.470808 1.181537 -0.597921 4 6 0 -3.061701 0.271965 -0.581584 5 6 0 -2.194414 1.199336 -0.124572 6 6 0 -0.946108 0.828798 0.550072 7 6 0 -1.617179 -1.557199 0.138252 8 6 0 -2.765281 -1.144197 -0.439316 9 1 0 -3.995682 0.545885 -1.067737 10 1 0 -2.393331 2.266503 -0.231810 11 1 0 -1.383659 -2.615973 0.245992 12 1 0 -3.502608 -1.851444 -0.818888 13 6 0 -0.637653 -0.607967 0.680777 14 6 0 0.533257 -1.056439 1.197947 15 1 0 1.194044 -0.454401 1.810034 16 6 0 -0.079097 1.791039 0.943924 17 1 0 -0.226257 2.839982 0.720018 18 1 0 0.809409 1.610239 1.534834 19 1 0 0.794473 -2.105703 1.230427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422050 0.000000 3 O 1.431813 2.582777 0.000000 4 C 5.052082 6.361416 4.622903 0.000000 5 C 4.410018 5.723731 3.695704 1.349469 0.000000 6 C 3.295083 4.479053 2.698851 2.463015 1.466530 7 C 3.925197 4.921425 4.192647 2.439395 2.828562 8 C 4.841628 6.005614 4.835147 1.453829 2.432509 9 H 6.025751 7.369333 5.523341 1.087978 2.135679 10 H 5.008996 6.331579 4.030230 2.132426 1.090831 11 H 4.247440 5.008999 4.825065 3.441060 3.918064 12 H 5.733336 6.852643 5.829466 2.181646 3.391269 13 C 2.949472 3.942766 3.046801 2.871210 2.517625 14 C 2.484894 3.028356 3.018721 4.225531 3.778593 15 H 2.567424 2.827258 2.924233 4.935465 4.237828 16 C 3.233210 4.256958 2.269578 3.678409 2.442614 17 H 3.952430 4.993658 2.714301 4.040869 2.697905 18 H 3.020298 3.721307 2.273736 4.610391 3.456215 19 H 2.931460 3.136310 3.821810 4.879219 4.657548 6 7 8 9 10 6 C 0.000000 7 C 2.512551 0.000000 8 C 2.860242 1.349923 0.000000 9 H 3.463704 3.396269 2.182928 0.000000 10 H 2.184671 3.919190 3.437190 2.495361 0.000000 11 H 3.485737 1.089560 2.131819 4.306494 5.008622 12 H 3.948853 2.134839 1.089920 2.460129 4.304955 13 C 1.475304 1.467940 2.463524 3.957908 3.489670 14 C 2.482414 2.449100 3.683570 5.311502 4.653070 15 H 2.795416 3.451665 4.605610 6.017922 4.943854 16 C 1.353786 3.771671 4.212428 4.575678 2.638957 17 H 2.142878 4.648474 4.864604 4.761041 2.435377 18 H 2.159224 4.227462 4.925708 5.567327 3.716081 19 H 3.479052 2.703659 4.047763 5.937850 5.605035 11 12 13 14 15 11 H 0.000000 12 H 2.491670 0.000000 13 C 2.185784 3.464564 0.000000 14 C 2.648194 4.581252 1.356326 0.000000 15 H 3.709874 5.560710 2.157293 1.083392 0.000000 16 C 4.648736 5.300530 2.477188 2.923634 2.722689 17 H 5.597475 5.925554 3.472627 3.998421 3.749447 18 H 4.932700 6.009722 2.782776 2.702022 2.118117 19 H 2.444125 4.767520 2.143902 1.081779 1.795104 16 17 18 19 16 C 0.000000 17 H 1.082622 0.000000 18 H 1.082269 1.802442 0.000000 19 H 4.003725 5.075649 3.728420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399582 0.6759862 0.5840335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3944347733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000461 0.000092 0.000451 Rot= 1.000000 -0.000055 0.000054 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579721311271E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.74D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003774101 0.000574870 -0.003357461 2 8 0.000395193 -0.001277238 -0.000280884 3 8 0.002587238 0.000103368 -0.002865587 4 6 -0.000203178 -0.000150456 -0.000289003 5 6 -0.000640804 0.000003891 0.000223483 6 6 -0.000762291 0.000226431 0.000694913 7 6 -0.000086241 -0.000036001 -0.000096898 8 6 0.000000876 -0.000146754 -0.000365067 9 1 0.000000918 -0.000027411 -0.000061507 10 1 -0.000069521 -0.000003595 0.000013334 11 1 0.000008358 -0.000000899 -0.000027786 12 1 0.000021148 -0.000014635 -0.000061618 13 6 -0.000483149 0.000084218 0.000588019 14 6 -0.001606728 -0.000183532 0.002593319 15 1 -0.000085344 0.000013350 0.000064379 16 6 -0.002223574 0.000747857 0.002478762 17 1 -0.000331921 0.000022068 0.000434512 18 1 -0.000126629 0.000078758 0.000010952 19 1 -0.000168453 -0.000014291 0.000304137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774101 RMS 0.001080689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011748113 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.34580 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.979903 -0.158138 -0.626204 2 8 0 3.216725 -0.677008 -0.156480 3 8 0 1.482075 1.181675 -0.610129 4 6 0 -3.062863 0.271270 -0.583248 5 6 0 -2.198504 1.199250 -0.123272 6 6 0 -0.950222 0.830592 0.554321 7 6 0 -1.617917 -1.557383 0.137593 8 6 0 -2.765064 -1.145252 -0.441487 9 1 0 -3.995838 0.544002 -1.072085 10 1 0 -2.398330 2.266259 -0.230525 11 1 0 -1.383009 -2.616001 0.244177 12 1 0 -3.500997 -1.852605 -0.823435 13 6 0 -0.640076 -0.607698 0.684463 14 6 0 0.523553 -1.057189 1.212749 15 1 0 1.189851 -0.451408 1.814431 16 6 0 -0.092347 1.794695 0.957989 17 1 0 -0.248242 2.844991 0.747439 18 1 0 0.804108 1.613769 1.536232 19 1 0 0.783706 -2.106415 1.250230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421125 0.000000 3 O 1.429402 2.582539 0.000000 4 C 5.061198 6.365108 4.635302 0.000000 5 C 4.422050 5.731156 3.712682 1.349015 0.000000 6 C 3.310114 4.487933 2.719425 2.463770 1.467395 7 C 3.935172 4.922937 4.203746 2.439560 2.829161 8 C 4.850074 6.006853 4.845742 1.454412 2.432887 9 H 6.033348 7.372263 5.534218 1.088019 2.135417 10 H 5.020278 6.340123 4.046971 2.132135 1.090845 11 H 4.255329 5.007771 4.833310 3.441348 3.918697 12 H 5.740242 6.852346 5.838096 2.181856 3.391244 13 C 2.963822 3.948026 3.062899 2.872207 2.519165 14 C 2.512169 3.045078 3.042065 4.225256 3.779690 15 H 2.582033 2.836125 2.937830 4.935251 4.237961 16 C 3.258443 4.278004 2.305124 3.676983 2.441224 17 H 3.983756 5.022703 2.757465 4.039414 2.696317 18 H 3.032866 3.732781 2.291988 4.609552 3.455641 19 H 2.957647 3.153033 3.841899 4.879664 4.659130 6 7 8 9 10 6 C 0.000000 7 C 2.514339 0.000000 8 C 2.861685 1.349493 0.000000 9 H 3.464550 3.396122 2.183126 0.000000 10 H 2.184981 3.919795 3.437645 2.495281 0.000000 11 H 3.487477 1.089594 2.131505 4.306395 5.009260 12 H 3.950217 2.134648 1.089877 2.459760 4.304935 13 C 1.477093 1.468721 2.464203 3.958915 3.491173 14 C 2.483798 2.447866 3.682289 5.311231 4.654648 15 H 2.794872 3.452322 4.605641 6.017822 4.943946 16 C 1.352181 3.773174 4.212509 4.574131 2.636758 17 H 2.141932 4.650679 4.865180 4.759170 2.431918 18 H 2.157588 4.228309 4.925703 5.566615 3.715210 19 H 3.480919 2.703181 4.047160 5.938172 5.606983 11 12 13 14 15 11 H 0.000000 12 H 2.491675 0.000000 13 C 2.186111 3.465316 0.000000 14 C 2.646319 4.579928 1.354681 0.000000 15 H 3.710898 5.561092 2.156360 1.083026 0.000000 16 C 4.650761 5.300487 2.479177 2.928733 2.724427 17 H 5.600304 5.925831 3.475423 4.004895 3.751377 18 H 4.933947 6.009801 2.783180 2.705063 2.119232 19 H 2.442636 4.766884 2.143221 1.081647 1.795084 16 17 18 19 16 C 0.000000 17 H 1.082476 0.000000 18 H 1.082003 1.801539 0.000000 19 H 4.008932 5.082729 3.731217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9260880 0.6727047 0.5823173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9956948684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634709166110E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003796262 0.000583929 -0.003311268 2 8 0.000386287 -0.001355246 -0.000294329 3 8 0.002516167 0.000142442 -0.002750716 4 6 -0.000217339 -0.000165063 -0.000294686 5 6 -0.000688738 -0.000013967 0.000273580 6 6 -0.000803633 0.000219898 0.000722582 7 6 -0.000087866 -0.000015793 -0.000079295 8 6 0.000021523 -0.000152379 -0.000406544 9 1 0.000000175 -0.000028483 -0.000062213 10 1 -0.000075882 -0.000005141 0.000022503 11 1 0.000010476 0.000001587 -0.000025649 12 1 0.000027249 -0.000016351 -0.000069649 13 6 -0.000516444 0.000109916 0.000622063 14 6 -0.001559971 -0.000063049 0.002492215 15 1 -0.000089086 0.000023541 0.000077659 16 6 -0.002122567 0.000654365 0.002348284 17 1 -0.000309082 0.000012182 0.000404949 18 1 -0.000124426 0.000070049 0.000033991 19 1 -0.000163107 -0.000002437 0.000296522 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796262 RMS 0.001059856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000086059 Current lowest Hessian eigenvalue = 0.0000444863 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009887440 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.61499 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.988304 -0.156642 -0.633563 2 8 0 3.218517 -0.683271 -0.157799 3 8 0 1.493342 1.182054 -0.622165 4 6 0 -3.064159 0.270417 -0.584996 5 6 0 -2.202941 1.199088 -0.121612 6 6 0 -0.954802 0.832286 0.558822 7 6 0 -1.618639 -1.557463 0.137051 8 6 0 -2.764740 -1.146334 -0.443980 9 1 0 -3.996068 0.541971 -1.076592 10 1 0 -2.403933 2.265918 -0.228568 11 1 0 -1.382206 -2.615888 0.242461 12 1 0 -3.498930 -1.853930 -0.828704 13 6 0 -0.642885 -0.607206 0.688414 14 6 0 0.513997 -1.057270 1.227374 15 1 0 1.184942 -0.447986 1.819670 16 6 0 -0.105216 1.797993 0.971692 17 1 0 -0.269362 2.849351 0.773795 18 1 0 0.797976 1.617111 1.538938 19 1 0 0.773030 -2.106444 1.270103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420251 0.000000 3 O 1.427314 2.582887 0.000000 4 C 5.070712 6.368991 4.647932 0.000000 5 C 4.434708 5.739059 3.730060 1.348647 0.000000 6 C 3.325904 4.497450 2.740524 2.464427 1.468123 7 C 3.945400 4.924351 4.214948 2.439677 2.829645 8 C 4.858689 6.007969 4.856377 1.454895 2.433217 9 H 6.041279 7.375341 5.545253 1.088055 2.135204 10 H 5.032352 6.349384 4.064287 2.131891 1.090854 11 H 4.263291 5.006184 4.841562 3.441571 3.919209 12 H 5.747052 6.851617 5.846592 2.182034 3.391237 13 C 2.978890 3.953769 3.079372 2.873041 2.520440 14 C 2.539252 3.061537 3.065042 4.225001 3.780564 15 H 2.597812 2.846256 2.952067 4.934914 4.237828 16 C 3.283333 4.298794 2.339903 3.675882 2.440174 17 H 4.014189 5.050999 2.799233 4.038329 2.695153 18 H 3.046776 3.745624 2.311531 4.608770 3.455094 19 H 2.983716 3.169342 3.861832 4.880049 4.660452 6 7 8 9 10 6 C 0.000000 7 C 2.515844 0.000000 8 C 2.862940 1.349138 0.000000 9 H 3.465280 3.395987 2.183287 0.000000 10 H 2.185238 3.920281 3.438029 2.495202 0.000000 11 H 3.488935 1.089622 2.131242 4.306304 5.009773 12 H 3.951402 2.134496 1.089835 2.459459 4.304919 13 C 1.478589 1.469383 2.464801 3.959760 3.492419 14 C 2.484905 2.446862 3.681233 5.310981 4.655927 15 H 2.794162 3.452856 4.605626 6.017576 4.943741 16 C 1.350869 3.774409 4.212630 4.572941 2.635086 17 H 2.141166 4.652526 4.865736 4.757759 2.429305 18 H 2.156110 4.228858 4.925600 5.565949 3.714465 19 H 3.482450 2.702826 4.046691 5.938466 5.608623 11 12 13 14 15 11 H 0.000000 12 H 2.491685 0.000000 13 C 2.186384 3.465972 0.000000 14 C 2.644794 4.578833 1.353296 0.000000 15 H 3.711824 5.561405 2.155468 1.082686 0.000000 16 C 4.652400 5.300497 2.480790 2.932801 2.725435 17 H 5.602640 5.926126 3.477729 4.010121 3.752504 18 H 4.934808 6.009764 2.783354 2.707403 2.119712 19 H 2.441439 4.766382 2.142636 1.081522 1.795043 16 17 18 19 16 C 0.000000 17 H 1.082340 0.000000 18 H 1.081777 1.800852 0.000000 19 H 4.013103 5.088497 3.733331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9124964 0.6693534 0.5805686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5977688437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687605103025E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003719374 0.000573318 -0.003179978 2 8 0.000361712 -0.001390607 -0.000302355 3 8 0.002405713 0.000171308 -0.002575756 4 6 -0.000224956 -0.000175044 -0.000290949 5 6 -0.000718820 -0.000028026 0.000314536 6 6 -0.000828068 0.000207821 0.000732400 7 6 -0.000085768 0.000000895 -0.000058824 8 6 0.000043781 -0.000153960 -0.000437534 9 1 -0.000000725 -0.000028997 -0.000060764 10 1 -0.000080625 -0.000006422 0.000030884 11 1 0.000012061 0.000003637 -0.000022653 12 1 0.000032909 -0.000017258 -0.000075825 13 6 -0.000539928 0.000130699 0.000641707 14 6 -0.001472726 0.000045476 0.002331612 15 1 -0.000090374 0.000031788 0.000085926 16 6 -0.001980745 0.000560999 0.002170850 17 1 -0.000279804 0.000005385 0.000365184 18 1 -0.000120745 0.000060761 0.000052264 19 1 -0.000152268 0.000008227 0.000279273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719374 RMS 0.001015721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008545965 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.88418 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.996944 -0.155130 -0.640983 2 8 0 3.220288 -0.690003 -0.159218 3 8 0 1.504676 1.182639 -0.634000 4 6 0 -3.065582 0.269418 -0.586810 5 6 0 -2.207741 1.198861 -0.119597 6 6 0 -0.959840 0.833909 0.563586 7 6 0 -1.619345 -1.557455 0.136631 8 6 0 -2.764283 -1.147450 -0.446799 9 1 0 -3.996390 0.539783 -1.081211 10 1 0 -2.410173 2.265485 -0.225914 11 1 0 -1.381262 -2.615650 0.240875 12 1 0 -3.496381 -1.855410 -0.834715 13 6 0 -0.646064 -0.606512 0.692653 14 6 0 0.504605 -1.056716 1.241753 15 1 0 1.179416 -0.444118 1.825612 16 6 0 -0.117754 1.800981 0.985008 17 1 0 -0.289515 2.853133 0.798844 18 1 0 0.791099 1.620251 1.542820 19 1 0 0.762603 -2.105796 1.289768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419421 0.000000 3 O 1.425482 2.583704 0.000000 4 C 5.080585 6.373027 4.660843 0.000000 5 C 4.447977 5.747422 3.747921 1.348349 0.000000 6 C 3.342418 4.507574 2.762185 2.464997 1.468736 7 C 3.955850 4.925652 4.226286 2.439761 2.830042 8 C 4.867411 6.008914 4.867070 1.455300 2.433510 9 H 6.049525 7.378542 5.556527 1.088087 2.135030 10 H 5.045229 6.359359 4.082295 2.131688 1.090858 11 H 4.271313 5.004244 4.849850 3.441745 3.919630 12 H 5.753703 6.850409 5.854964 2.182186 3.391247 13 C 2.994632 3.959966 3.096248 2.873734 2.521498 14 C 2.566052 3.077682 3.087604 4.224750 3.781232 15 H 2.614566 2.857476 2.966786 4.934462 4.237457 16 C 3.307894 4.319349 2.373987 3.675049 2.439415 17 H 4.043592 5.078426 2.839492 4.037594 2.694390 18 H 3.061867 3.759676 2.332218 4.608043 3.454596 19 H 3.009401 3.185003 3.881412 4.880388 4.661545 6 7 8 9 10 6 C 0.000000 7 C 2.517114 0.000000 8 C 2.864031 1.348843 0.000000 9 H 3.465906 3.395863 2.183419 0.000000 10 H 2.185448 3.920679 3.438359 2.495129 0.000000 11 H 3.490157 1.089645 2.131022 4.306223 5.010193 12 H 3.952432 2.134374 1.089795 2.459211 4.304912 13 C 1.479840 1.469942 2.465323 3.960463 3.493453 14 C 2.485754 2.446058 3.680363 5.310737 4.656930 15 H 2.793292 3.453294 4.605571 6.017196 4.943263 16 C 1.349790 3.775396 4.212770 4.572056 2.633871 17 H 2.140548 4.654058 4.866288 4.756797 2.427477 18 H 2.154766 4.229116 4.925392 5.565339 3.713877 19 H 3.483679 2.702606 4.046358 5.938741 5.609982 11 12 13 14 15 11 H 0.000000 12 H 2.491703 0.000000 13 C 2.186609 3.466541 0.000000 14 C 2.643583 4.577939 1.352122 0.000000 15 H 3.712683 5.561668 2.154610 1.082375 0.000000 16 C 4.653689 5.300538 2.482057 2.935929 2.725754 17 H 5.604536 5.926456 3.479590 4.014189 3.752848 18 H 4.935288 6.009606 2.783288 2.709034 2.119523 19 H 2.440551 4.766032 2.142135 1.081406 1.795003 16 17 18 19 16 C 0.000000 17 H 1.082211 0.000000 18 H 1.081588 1.800340 0.000000 19 H 4.016319 5.093028 3.734738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8991999 0.6659444 0.5787886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2016224129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000064 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737555055179E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003574826 0.000546924 -0.002997531 2 8 0.000327750 -0.001391367 -0.000305827 3 8 0.002279304 0.000191275 -0.002370547 4 6 -0.000227038 -0.000180593 -0.000280265 5 6 -0.000734373 -0.000038808 0.000345589 6 6 -0.000837211 0.000193704 0.000728686 7 6 -0.000081627 0.000013747 -0.000038180 8 6 0.000065677 -0.000152728 -0.000457600 9 1 -0.000001639 -0.000029066 -0.000057876 10 1 -0.000083852 -0.000007523 0.000037989 11 1 0.000013138 0.000005229 -0.000019269 12 1 0.000037868 -0.000017431 -0.000080016 13 6 -0.000553027 0.000145847 0.000648824 14 6 -0.001363614 0.000134649 0.002139832 15 1 -0.000089504 0.000037924 0.000090009 16 6 -0.001823652 0.000477582 0.001973012 17 1 -0.000248917 0.000001676 0.000321616 18 1 -0.000115839 0.000052101 0.000065354 19 1 -0.000138270 0.000016858 0.000256200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574826 RMS 0.000958348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007519501 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.15338 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.005781 -0.153613 -0.648437 2 8 0 3.222013 -0.697164 -0.160740 3 8 0 1.516148 1.183405 -0.645607 4 6 0 -3.067126 0.268280 -0.588676 5 6 0 -2.212910 1.198573 -0.117232 6 6 0 -0.965320 0.835484 0.568615 7 6 0 -1.620036 -1.557373 0.136337 8 6 0 -2.763675 -1.148603 -0.449934 9 1 0 -3.996814 0.537430 -1.085902 10 1 0 -2.417066 2.264967 -0.222555 11 1 0 -1.380186 -2.615300 0.239441 12 1 0 -3.493338 -1.857033 -0.841457 13 6 0 -0.649593 -0.605632 0.697184 14 6 0 0.495398 -1.055578 1.255821 15 1 0 1.173364 -0.439821 1.832133 16 6 0 -0.130013 1.803723 0.997914 17 1 0 -0.308694 2.856434 0.822443 18 1 0 0.783560 1.623213 1.547726 19 1 0 0.752547 -2.104505 1.308986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418632 0.000000 3 O 1.423855 2.584881 0.000000 4 C 5.090771 6.377184 4.674088 0.000000 5 C 4.461832 5.756223 3.766336 1.348105 0.000000 6 C 3.359609 4.518266 2.784434 2.465488 1.469252 7 C 3.966480 4.926830 4.237800 2.439820 2.830377 8 C 4.876179 6.009649 4.877851 1.455641 2.433777 9 H 6.058058 7.381843 5.568114 1.088115 2.134887 10 H 5.058901 6.370028 4.101088 2.131520 1.090857 11 H 4.279370 5.001962 4.858211 3.441886 3.919983 12 H 5.760140 6.848694 5.863239 2.182318 3.391272 13 C 3.010985 3.966578 3.113547 2.874305 2.522378 14 C 2.592489 3.093466 3.109727 4.224494 3.781720 15 H 2.632121 2.869622 2.981872 4.933912 4.236887 16 C 3.332154 4.339699 2.407447 3.674436 2.438897 17 H 4.071936 5.104958 2.878236 4.037170 2.693980 18 H 3.077997 3.774793 2.353896 4.607368 3.454162 19 H 3.034483 3.199839 3.900497 4.880690 4.662441 6 7 8 9 10 6 C 0.000000 7 C 2.518190 0.000000 8 C 2.864982 1.348597 0.000000 9 H 3.466442 3.395753 2.183528 0.000000 10 H 2.185621 3.921012 3.438648 2.495066 0.000000 11 H 3.491185 1.089664 2.130839 4.306156 5.010545 12 H 3.953331 2.134277 1.089757 2.459003 4.304914 13 C 1.480888 1.470415 2.465774 3.961045 3.494313 14 C 2.486376 2.445425 3.679648 5.310491 4.657689 15 H 2.792284 3.453655 4.605484 6.016701 4.942552 16 C 1.348896 3.776168 4.212917 4.571426 2.633041 17 H 2.140052 4.655324 4.866846 4.756236 2.426332 18 H 2.153545 4.229116 4.925087 5.564790 3.713455 19 H 3.484645 2.702519 4.046154 5.939002 5.611092 11 12 13 14 15 11 H 0.000000 12 H 2.491730 0.000000 13 C 2.186792 3.467032 0.000000 14 C 2.642646 4.577217 1.351122 0.000000 15 H 3.713488 5.561896 2.153781 1.082095 0.000000 16 C 4.654672 5.300601 2.483021 2.938240 2.725473 17 H 5.606055 5.926828 3.481063 4.017240 3.752502 18 H 4.935423 6.009340 2.783002 2.710013 2.118714 19 H 2.439957 4.765835 2.141709 1.081296 1.794977 16 17 18 19 16 C 0.000000 17 H 1.082090 0.000000 18 H 1.081430 1.799968 0.000000 19 H 4.018697 5.096457 3.735484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862047 0.6624900 0.5769773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8078652661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784152845182E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003387054 0.000508350 -0.002788550 2 8 0.000289167 -0.001365331 -0.000305331 3 8 0.002150519 0.000204317 -0.002155099 4 6 -0.000224813 -0.000182331 -0.000264672 5 6 -0.000738020 -0.000047084 0.000366918 6 6 -0.000833019 0.000179413 0.000714407 7 6 -0.000076281 0.000023274 -0.000019319 8 6 0.000085418 -0.000149462 -0.000466793 9 1 -0.000002470 -0.000028780 -0.000054116 10 1 -0.000085676 -0.000008531 0.000043568 11 1 0.000013790 0.000006419 -0.000015869 12 1 0.000041927 -0.000016989 -0.000082141 13 6 -0.000555858 0.000155742 0.000644465 14 6 -0.001245390 0.000202140 0.001936691 15 1 -0.000086880 0.000041964 0.000090878 16 6 -0.001666862 0.000408513 0.001772369 17 1 -0.000219484 0.000000403 0.000278649 18 1 -0.000110149 0.000044800 0.000073570 19 1 -0.000122974 0.000023173 0.000230377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387054 RMS 0.000894588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.42257 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.014775 -0.152110 -0.655902 2 8 0 3.223674 -0.704713 -0.162365 3 8 0 1.527823 1.184336 -0.656961 4 6 0 -3.068785 0.267013 -0.590574 5 6 0 -2.218448 1.198227 -0.114529 6 6 0 -0.971217 0.837028 0.573900 7 6 0 -1.620708 -1.557225 0.136165 8 6 0 -2.762907 -1.149797 -0.453363 9 1 0 -3.997348 0.534911 -1.090627 10 1 0 -2.424616 2.264362 -0.218508 11 1 0 -1.378984 -2.614849 0.238171 12 1 0 -3.489809 -1.858788 -0.848886 13 6 0 -0.653440 -0.604585 0.701992 14 6 0 0.486393 -1.053921 1.269525 15 1 0 1.166876 -0.435143 1.839128 16 6 0 -0.142050 1.806286 1.010399 17 1 0 -0.326967 2.859360 0.844539 18 1 0 0.775437 1.626061 1.553493 19 1 0 0.742944 -2.102629 1.327572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417881 0.000000 3 O 1.422397 2.586319 0.000000 4 C 5.101227 6.381431 4.687718 0.000000 5 C 4.476234 5.765429 3.785363 1.347907 0.000000 6 C 3.377418 4.529477 2.807284 2.465910 1.469689 7 C 3.977242 4.927874 4.249525 2.439861 2.830664 8 C 4.884940 6.010153 4.888762 1.455932 2.434022 9 H 6.066845 7.385222 5.580084 1.088141 2.134770 10 H 5.073347 6.381359 4.120737 2.131382 1.090853 11 H 4.287429 4.999352 4.866683 3.442002 3.920287 12 H 5.766319 6.846463 5.871462 2.182434 3.391310 13 C 3.027867 3.973557 3.131278 2.874771 2.523112 14 C 2.618488 3.108852 3.131409 4.224231 3.782055 15 H 2.650323 2.882544 2.997241 4.933285 4.236165 16 C 3.356154 4.359884 2.440367 3.673997 2.438571 17 H 4.099272 5.130646 2.915554 4.037002 2.693859 18 H 3.095041 3.790850 2.376408 4.606743 3.453793 19 H 3.058798 3.213737 3.918998 4.880960 4.663170 6 7 8 9 10 6 C 0.000000 7 C 2.519107 0.000000 8 C 2.865815 1.348391 0.000000 9 H 3.466900 3.395655 2.183619 0.000000 10 H 2.185764 3.921300 3.438906 2.495011 0.000000 11 H 3.492054 1.089681 2.130690 4.306103 5.010848 12 H 3.954118 2.134198 1.089722 2.458827 4.304925 13 C 1.481769 1.470813 2.466162 3.961522 3.495032 14 C 2.486807 2.444933 3.679061 5.310239 4.658242 15 H 2.791176 3.453951 4.605371 6.016119 4.941661 16 C 1.348151 3.776761 4.213065 4.570999 2.632519 17 H 2.139657 4.656371 4.867412 4.756010 2.425743 18 H 2.152435 4.228906 4.924707 5.564302 3.713187 19 H 3.485391 2.702549 4.046061 5.939249 5.611989 11 12 13 14 15 11 H 0.000000 12 H 2.491767 0.000000 13 C 2.186940 3.467454 0.000000 14 C 2.641935 4.576643 1.350265 0.000000 15 H 3.714241 5.562095 2.152984 1.081846 0.000000 16 C 4.655403 5.300679 2.483734 2.939876 2.724717 17 H 5.607262 5.927241 3.482215 4.019444 3.751603 18 H 4.935273 6.008987 2.782539 2.710440 2.117398 19 H 2.439620 4.765777 2.141349 1.081193 1.794970 16 17 18 19 16 C 0.000000 17 H 1.081975 0.000000 18 H 1.081302 1.799704 0.000000 19 H 4.020377 5.098958 3.735670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735100 0.6590022 0.5751346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4168505229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827282979037E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003174916 0.000461321 -0.002570358 2 8 0.000249347 -0.001319767 -0.000301371 3 8 0.002026558 0.000212191 -0.001942466 4 6 -0.000219572 -0.000181032 -0.000245735 5 6 -0.000731979 -0.000053538 0.000379106 6 6 -0.000817678 0.000165911 0.000691762 7 6 -0.000070057 0.000030235 -0.000003610 8 6 0.000101693 -0.000144706 -0.000465603 9 1 -0.000003183 -0.000028217 -0.000049885 10 1 -0.000086226 -0.000009505 0.000047541 11 1 0.000014140 0.000007287 -0.000012741 12 1 0.000044964 -0.000016076 -0.000082240 13 6 -0.000549121 0.000161249 0.000629685 14 6 -0.001126565 0.000249000 0.001735541 15 1 -0.000083031 0.000044104 0.000089431 16 6 -0.001519233 0.000354399 0.001580207 17 1 -0.000193132 0.000000713 0.000238973 18 1 -0.000104111 0.000039135 0.000077671 19 1 -0.000107733 0.000027293 0.000204090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174916 RMS 0.000829035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100448 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.69178 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.023883 -0.150643 -0.663355 2 8 0 3.225257 -0.712604 -0.164087 3 8 0 1.539760 1.185423 -0.668042 4 6 0 -3.070556 0.265623 -0.592485 5 6 0 -2.224344 1.197826 -0.111509 6 6 0 -0.977499 0.838556 0.579418 7 6 0 -1.621355 -1.557020 0.136107 8 6 0 -2.761981 -1.151029 -0.457049 9 1 0 -3.997999 0.532225 -1.095352 10 1 0 -2.432808 2.263669 -0.213811 11 1 0 -1.377659 -2.614306 0.237061 12 1 0 -3.485820 -1.860662 -0.856922 13 6 0 -0.657566 -0.603384 0.707045 14 6 0 0.477605 -1.051811 1.282825 15 1 0 1.160032 -0.430142 1.846505 16 6 0 -0.153924 1.808741 1.022464 17 1 0 -0.344455 2.862017 0.865160 18 1 0 0.766797 1.628873 1.559968 19 1 0 0.733845 -2.100237 1.345390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417169 0.000000 3 O 1.421080 2.587930 0.000000 4 C 5.111908 6.385743 4.701782 0.000000 5 C 4.491139 5.775003 3.805044 1.347744 0.000000 6 C 3.395775 4.541151 2.830736 2.466272 1.470061 7 C 3.988082 4.928773 4.261490 2.439889 2.830915 8 C 4.893652 6.010413 4.899847 1.456182 2.434249 9 H 6.075853 7.388659 5.592498 1.088165 2.134672 10 H 5.088525 6.393307 4.141284 2.131268 1.090846 11 H 4.295448 4.996421 4.875293 3.442098 3.920552 12 H 5.772214 6.843727 5.879690 2.182535 3.391357 13 C 3.045182 3.980843 3.149434 2.875148 2.523724 14 C 2.643993 3.123813 3.152662 4.223964 3.782270 15 H 2.669036 2.896104 3.012838 4.932609 4.235339 16 C 3.379942 4.379948 2.472832 3.673693 2.438391 17 H 4.125712 5.155590 2.951600 4.037031 2.693956 18 H 3.112894 3.807743 2.399614 4.606168 3.453486 19 H 3.082235 3.226636 3.936874 4.881201 4.663760 6 7 8 9 10 6 C 0.000000 7 C 2.519893 0.000000 8 C 2.866547 1.348217 0.000000 9 H 3.467293 3.395566 2.183693 0.000000 10 H 2.185883 3.921551 3.439140 2.494962 0.000000 11 H 3.492792 1.089694 2.130567 4.306062 5.011114 12 H 3.954810 2.134135 1.089688 2.458675 4.304942 13 C 1.482511 1.471149 2.466494 3.961911 3.495634 14 C 2.487086 2.444552 3.678576 5.309984 4.658630 15 H 2.790007 3.454190 4.605239 6.015476 4.940650 16 C 1.347525 3.777212 4.213213 4.570728 2.632233 17 H 2.139342 4.657240 4.867978 4.756041 2.425576 18 H 2.151429 4.228542 4.924275 5.563870 3.713049 19 H 3.485960 2.702669 4.046058 5.939480 5.612707 11 12 13 14 15 11 H 0.000000 12 H 2.491811 0.000000 13 C 2.187058 3.467818 0.000000 14 C 2.641404 4.576188 1.349527 0.000000 15 H 3.714937 5.562269 2.152218 1.081626 0.000000 16 C 4.655935 5.300768 2.484249 2.940982 2.723623 17 H 5.608220 5.927684 3.483109 4.020980 3.750310 18 H 4.934911 6.008574 2.781953 2.710444 2.115722 19 H 2.439489 4.765831 2.141046 1.081097 1.794985 16 17 18 19 16 C 0.000000 17 H 1.081867 0.000000 18 H 1.081198 1.799523 0.000000 19 H 4.021508 5.100718 3.735424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611115 0.6554921 0.5732601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0287598658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867010819553E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002952689 0.000409570 -0.002354575 2 8 0.000210483 -0.001261132 -0.000294464 3 8 0.001910617 0.000216210 -0.001740758 4 6 -0.000212554 -0.000177480 -0.000224590 5 6 -0.000718150 -0.000058632 0.000382923 6 6 -0.000793507 0.000153634 0.000662580 7 6 -0.000063009 0.000035330 0.000008136 8 6 0.000113742 -0.000138882 -0.000455042 9 1 -0.000003796 -0.000027453 -0.000045436 10 1 -0.000085646 -0.000010465 0.000049939 11 1 0.000014317 0.000007914 -0.000010089 12 1 0.000046928 -0.000014849 -0.000080483 13 6 -0.000534061 0.000163338 0.000605878 14 6 -0.001012589 0.000278258 0.001544835 15 1 -0.000078430 0.000044679 0.000086437 16 6 -0.001385085 0.000313520 0.001403237 17 1 -0.000170458 0.000001836 0.000203945 18 1 -0.000098076 0.000035019 0.000078635 19 1 -0.000093417 0.000029585 0.000178892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952689 RMS 0.000764679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658852 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.96098 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.033067 -0.149230 -0.670780 2 8 0 3.226747 -0.720795 -0.165901 3 8 0 1.552009 1.186658 -0.678835 4 6 0 -3.072437 0.264118 -0.594384 5 6 0 -2.230580 1.197366 -0.108199 6 6 0 -0.984127 0.840081 0.585140 7 6 0 -1.621966 -1.556761 0.136144 8 6 0 -2.760907 -1.152299 -0.460942 9 1 0 -3.998776 0.529375 -1.100037 10 1 0 -2.441610 2.262884 -0.208526 11 1 0 -1.376203 -2.613677 0.236091 12 1 0 -3.481414 -1.862642 -0.865457 13 6 0 -0.661924 -0.602042 0.712295 14 6 0 0.469044 -1.049317 1.295697 15 1 0 1.152901 -0.424882 1.854191 16 6 0 -0.165692 1.811151 1.034123 17 1 0 -0.361308 2.864496 0.884394 18 1 0 0.757695 1.631731 1.567015 19 1 0 0.725268 -2.097403 1.362360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416496 0.000000 3 O 1.419887 2.589638 0.000000 4 C 5.122779 6.390100 4.716325 0.000000 5 C 4.506496 5.784902 3.825405 1.347609 0.000000 6 C 3.414606 4.553225 2.854775 2.466586 1.470380 7 C 3.998942 4.929512 4.273717 2.439905 2.831136 8 C 4.902282 6.010429 4.911155 1.456397 2.434461 9 H 6.085055 7.392139 5.605413 1.088187 2.134589 10 H 5.104381 6.405812 4.162745 2.131172 1.090838 11 H 4.303375 4.993170 4.884062 3.442180 3.920784 12 H 5.777818 6.840513 5.887988 2.182624 3.391412 13 C 3.062828 3.988370 3.167995 2.875451 2.524236 14 C 2.668961 3.138331 3.173511 4.223696 3.782391 15 H 2.688151 2.910185 3.028626 4.931909 4.234455 16 C 3.403576 4.399938 2.504938 3.673488 2.438318 17 H 4.151402 5.179919 2.986571 4.037199 2.694206 18 H 3.131472 3.825388 2.423400 4.605641 3.453231 19 H 3.104734 3.238523 3.954116 4.881413 4.664235 6 7 8 9 10 6 C 0.000000 7 C 2.520572 0.000000 8 C 2.867196 1.348068 0.000000 9 H 3.467631 3.395487 2.183755 0.000000 10 H 2.185985 3.921772 3.439351 2.494917 0.000000 11 H 3.493422 1.089707 2.130466 4.306031 5.011349 12 H 3.955424 2.134084 1.089655 2.458543 4.304964 13 C 1.483140 1.471434 2.466779 3.962226 3.496140 14 C 2.487252 2.444255 3.678175 5.309729 4.658891 15 H 2.788819 3.454377 4.605092 6.014802 4.939574 16 C 1.346996 3.777556 4.213359 4.570571 2.632117 17 H 2.139092 4.657966 4.868537 4.756252 2.425710 18 H 2.150519 4.228080 4.923819 5.563486 3.713012 19 H 3.486390 2.702852 4.046118 5.939693 5.613279 11 12 13 14 15 11 H 0.000000 12 H 2.491862 0.000000 13 C 2.187153 3.468132 0.000000 14 C 2.641008 4.575828 1.348888 0.000000 15 H 3.715567 5.562420 2.151488 1.081432 0.000000 16 C 4.656317 5.300865 2.484617 2.941698 2.722323 17 H 5.608983 5.928142 3.483802 4.022012 3.748778 18 H 4.934406 6.008128 2.781296 2.710156 2.113838 19 H 2.439509 4.765968 2.140792 1.081008 1.795019 16 17 18 19 16 C 0.000000 17 H 1.081767 0.000000 18 H 1.081115 1.799403 0.000000 19 H 4.022231 5.101915 3.734886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490038 0.6519698 0.5713541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6436752334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000474 0.000104 0.000457 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903507242822E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002730828 0.000356540 -0.002148495 2 8 0.000173807 -0.001194830 -0.000285180 3 8 0.001803544 0.000217262 -0.001554574 4 6 -0.000204822 -0.000172389 -0.000202059 5 6 -0.000698173 -0.000062621 0.000379272 6 6 -0.000762781 0.000142706 0.000628509 7 6 -0.000055132 0.000039070 0.000015663 8 6 0.000121330 -0.000132351 -0.000436578 9 1 -0.000004356 -0.000026558 -0.000040925 10 1 -0.000084088 -0.000011396 0.000050868 11 1 0.000014435 0.000008370 -0.000008037 12 1 0.000047840 -0.000013459 -0.000077163 13 6 -0.000512321 0.000162891 0.000574840 14 6 -0.000906661 0.000293744 0.001369362 15 1 -0.000073480 0.000044092 0.000082505 16 6 -0.001265782 0.000283068 0.001244833 17 1 -0.000151407 0.000003206 0.000173982 18 1 -0.000092295 0.000032150 0.000077457 19 1 -0.000080487 0.000030505 0.000155719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730828 RMS 0.000703367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005380096 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 3.23019 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.042293 -0.147887 -0.678164 2 8 0 3.228134 -0.729244 -0.167795 3 8 0 1.564611 1.188036 -0.689333 4 6 0 -3.074431 0.262503 -0.596245 5 6 0 -2.237132 1.196850 -0.104640 6 6 0 -0.991064 0.841611 0.591026 7 6 0 -1.622527 -1.556450 0.136251 8 6 0 -2.759704 -1.153603 -0.464987 9 1 0 -3.999691 0.526363 -1.104641 10 1 0 -2.450977 2.262004 -0.202734 11 1 0 -1.374605 -2.612964 0.235224 12 1 0 -3.476648 -1.864718 -0.874363 13 6 0 -0.666466 -0.600569 0.717689 14 6 0 0.460714 -1.046496 1.308126 15 1 0 1.145539 -0.419419 1.862129 16 6 0 -0.177412 1.813566 1.045405 17 1 0 -0.377680 2.866872 0.902370 18 1 0 0.748171 1.634703 1.574531 19 1 0 0.717212 -2.094193 1.378447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415863 0.000000 3 O 1.418801 2.591384 0.000000 4 C 5.133810 6.394487 4.731383 0.000000 5 C 4.522248 5.795080 3.846451 1.347497 0.000000 6 C 3.433832 4.565635 2.879375 2.466860 1.470657 7 C 4.009767 4.930074 4.286215 2.439911 2.831329 8 C 4.910813 6.010208 4.922733 1.456585 2.434658 9 H 6.094430 7.395653 5.618874 1.088207 2.134519 10 H 5.120848 6.418806 4.185108 2.131091 1.090828 11 H 4.311157 4.989592 4.892994 3.442247 3.920988 12 H 5.783141 6.836859 5.896425 2.182704 3.391470 13 C 3.080699 3.996067 3.186930 2.875694 2.524664 14 C 2.693369 3.152397 3.193989 4.223431 3.782444 15 H 2.707579 2.924685 3.044583 4.931204 4.233553 16 C 3.427109 4.419896 2.536779 3.673355 2.438317 17 H 4.176497 5.203768 3.020679 4.037456 2.694551 18 H 3.150716 3.843717 2.447685 4.605158 3.453022 19 H 3.126275 3.249412 3.970746 4.881597 4.664617 6 7 8 9 10 6 C 0.000000 7 C 2.521162 0.000000 8 C 2.867774 1.347940 0.000000 9 H 3.467926 3.395413 2.183807 0.000000 10 H 2.186073 3.921967 3.439543 2.494875 0.000000 11 H 3.493965 1.089718 2.130383 4.306007 5.011556 12 H 3.955971 2.134042 1.089625 2.458428 4.304987 13 C 1.483674 1.471676 2.467025 3.962481 3.496567 14 C 2.487336 2.444021 3.677839 5.309477 4.659057 15 H 2.787646 3.454517 4.604934 6.014119 4.938483 16 C 1.346547 3.777820 4.213504 4.570494 2.632118 17 H 2.138891 4.658579 4.869078 4.756578 2.426042 18 H 2.149701 4.227566 4.923359 5.563144 3.713047 19 H 3.486715 2.703072 4.046221 5.939884 5.613733 11 12 13 14 15 11 H 0.000000 12 H 2.491916 0.000000 13 C 2.187228 3.468404 0.000000 14 C 2.640708 4.575540 1.348333 0.000000 15 H 3.716125 5.562544 2.150796 1.081263 0.000000 16 C 4.656591 5.300967 2.484878 2.942139 2.720930 17 H 5.609594 5.928602 3.484344 4.022685 3.747138 18 H 4.933822 6.007672 2.780614 2.709692 2.111879 19 H 2.439627 4.766159 2.140579 1.080927 1.795071 16 17 18 19 16 C 0.000000 17 H 1.081674 0.000000 18 H 1.081049 1.799328 0.000000 19 H 4.022667 5.102705 3.734176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371817 0.6484437 0.5694168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2616372316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936998275586E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002516561 0.000305072 -0.001956288 2 8 0.000139927 -0.001125149 -0.000274080 3 8 0.001704922 0.000216020 -0.001386069 4 6 -0.000197160 -0.000166369 -0.000178822 5 6 -0.000673444 -0.000065617 0.000369211 6 6 -0.000727590 0.000133099 0.000591146 7 6 -0.000046476 0.000041797 0.000019209 8 6 0.000124652 -0.000125419 -0.000411981 9 1 -0.000004913 -0.000025592 -0.000036450 10 1 -0.000081712 -0.000012254 0.000050498 11 1 0.000014566 0.000008706 -0.000006612 12 1 0.000047777 -0.000012033 -0.000072648 13 6 -0.000485725 0.000160610 0.000538603 14 6 -0.000810350 0.000299239 0.001211316 15 1 -0.000068499 0.000042721 0.000078066 16 6 -0.001160938 0.000260047 0.001105992 17 1 -0.000135573 0.000004472 0.000148900 18 1 -0.000086906 0.000030155 0.000074988 19 1 -0.000069119 0.000030494 0.000135022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516561 RMS 0.000646143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005245399 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 3.49940 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.051535 -0.146627 -0.685496 2 8 0 3.229406 -0.737918 -0.169760 3 8 0 1.577593 1.189550 -0.699534 4 6 0 -3.076543 0.260785 -0.598041 5 6 0 -2.243967 1.196275 -0.100876 6 6 0 -0.998267 0.843152 0.597034 7 6 0 -1.623023 -1.556088 0.136399 8 6 0 -2.758393 -1.154939 -0.469123 9 1 0 -4.000761 0.523194 -1.109117 10 1 0 -2.460848 2.261025 -0.196536 11 1 0 -1.372844 -2.612172 0.234412 12 1 0 -3.471588 -1.866880 -0.883504 13 6 0 -0.671143 -0.598974 0.723167 14 6 0 0.452616 -1.043400 1.320114 15 1 0 1.137993 -0.413799 1.870272 16 6 0 -0.189130 1.816023 1.056352 17 1 0 -0.393716 2.869200 0.919241 18 1 0 0.738250 1.637841 1.582443 19 1 0 0.709661 -2.090666 1.393653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415270 0.000000 3 O 1.417811 2.593122 0.000000 4 C 5.144980 6.398892 4.746986 0.000000 5 C 4.538337 5.805485 3.868172 1.347403 0.000000 6 C 3.453381 4.578316 2.904502 2.467101 1.470899 7 C 4.020506 4.930437 4.298983 2.439908 2.831497 8 C 4.919240 6.009764 4.934622 1.456748 2.434841 9 H 6.103966 7.399197 5.632922 1.088226 2.134458 10 H 5.137847 6.432213 4.208333 2.131020 1.090817 11 H 4.318740 4.985669 4.902083 3.442303 3.921165 12 H 5.788210 6.832812 5.905069 2.182776 3.391531 13 C 3.098698 4.003862 3.206199 2.875886 2.525023 14 C 2.717207 3.166008 3.214128 4.223172 3.782449 15 H 2.727250 2.939523 3.060699 4.930512 4.232661 16 C 3.450596 4.439860 2.568446 3.673272 2.438364 17 H 4.201148 5.227259 3.054131 4.037762 2.694948 18 H 3.170582 3.862681 2.472425 4.604718 3.452848 19 H 3.146867 3.259341 3.986797 4.881752 4.664924 6 7 8 9 10 6 C 0.000000 7 C 2.521678 0.000000 8 C 2.868294 1.347829 0.000000 9 H 3.468183 3.395344 2.183850 0.000000 10 H 2.186152 3.922136 3.439717 2.494833 0.000000 11 H 3.494434 1.089728 2.130313 4.305988 5.011738 12 H 3.956462 2.134007 1.089595 2.458329 4.305012 13 C 1.484132 1.471883 2.467239 3.962686 3.496926 14 C 2.487365 2.443831 3.677553 5.309232 4.659155 15 H 2.786515 3.454613 4.604768 6.013444 4.937412 16 C 1.346162 3.778028 4.213645 4.570469 2.632196 17 H 2.138730 4.659100 4.869594 4.756968 2.426493 18 H 2.148965 4.227037 4.922912 5.562837 3.713132 19 H 3.486962 2.703308 4.046346 5.940050 5.614093 11 12 13 14 15 11 H 0.000000 12 H 2.491971 0.000000 13 C 2.187289 3.468641 0.000000 14 C 2.640473 4.575307 1.347849 0.000000 15 H 3.716609 5.562641 2.150143 1.081116 0.000000 16 C 4.656788 5.301070 2.485067 2.942399 2.719528 17 H 5.610090 5.929050 3.484772 4.023110 3.745487 18 H 4.933205 6.007221 2.779943 2.709143 2.109945 19 H 2.439802 4.766379 2.140401 1.080854 1.795137 16 17 18 19 16 C 0.000000 17 H 1.081589 0.000000 18 H 1.080997 1.799285 0.000000 19 H 4.022912 5.103212 3.733393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256407 0.6449211 0.5674494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8826827658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967732485634E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002314532 0.000257304 -0.001779928 2 8 0.000108942 -0.001055189 -0.000261741 3 8 0.001613837 0.000212909 -0.001235722 4 6 -0.000190023 -0.000159905 -0.000155534 5 6 -0.000645187 -0.000067669 0.000353965 6 6 -0.000689737 0.000124655 0.000551966 7 6 -0.000037247 0.000043712 0.000019414 8 6 0.000124203 -0.000118339 -0.000383129 9 1 -0.000005497 -0.000024599 -0.000032094 10 1 -0.000078679 -0.000012990 0.000049043 11 1 0.000014747 0.000008963 -0.000005770 12 1 0.000046872 -0.000010667 -0.000067333 13 6 -0.000456049 0.000157038 0.000499249 14 6 -0.000724126 0.000297933 0.001071059 15 1 -0.000063692 0.000040894 0.000073467 16 6 -0.001069196 0.000241888 0.000986090 17 1 -0.000122431 0.000005460 0.000128204 18 1 -0.000081976 0.000028692 0.000071877 19 1 -0.000059292 0.000029910 0.000116917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314532 RMS 0.000593489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005231680 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 3.76861 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.060771 -0.145456 -0.692770 2 8 0 3.230554 -0.746787 -0.171782 3 8 0 1.590971 1.191194 -0.709446 4 6 0 -3.078778 0.258970 -0.599744 5 6 0 -2.251052 1.195643 -0.096958 6 6 0 -1.005697 0.844710 0.603120 7 6 0 -1.623439 -1.555678 0.136558 8 6 0 -2.757002 -1.156305 -0.473291 9 1 0 -4.002002 0.519872 -1.113418 10 1 0 -2.471155 2.259948 -0.190040 11 1 0 -1.370901 -2.611299 0.233603 12 1 0 -3.466303 -1.869121 -0.892747 13 6 0 -0.675911 -0.597265 0.728674 14 6 0 0.444746 -1.040068 1.331670 15 1 0 1.130295 -0.408054 1.878588 16 6 0 -0.200890 1.818545 1.067009 17 1 0 -0.409539 2.871517 0.935165 18 1 0 0.727947 1.641174 1.590712 19 1 0 0.702592 -2.086868 1.408005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414715 0.000000 3 O 1.416907 2.594819 0.000000 4 C 5.156275 6.403309 4.763153 0.000000 5 C 4.554707 5.816067 3.890540 1.347323 0.000000 6 C 3.473180 4.591204 2.930113 2.467314 1.471113 7 C 4.031118 4.930580 4.312014 2.439897 2.831642 8 C 4.927567 6.009113 4.946857 1.456892 2.435010 9 H 6.113659 7.402768 5.647585 1.088244 2.134405 10 H 5.155295 6.445950 4.232362 2.130957 1.090805 11 H 4.326075 4.981379 4.911312 3.442347 3.921319 12 H 5.793061 6.828420 5.913979 2.182841 3.391591 13 C 3.116739 4.011689 3.225760 2.876039 2.525322 14 C 2.740479 3.179168 3.233963 4.222922 3.782420 15 H 2.747112 2.954631 3.076968 4.929841 4.231799 16 C 3.474081 4.459859 2.600025 3.673224 2.438440 17 H 4.225486 5.250498 3.087114 4.038091 2.695367 18 H 3.191043 3.882239 2.497603 4.604318 3.452704 19 H 3.166541 3.268354 4.002313 4.881881 4.665169 6 7 8 9 10 6 C 0.000000 7 C 2.522132 0.000000 8 C 2.868762 1.347732 0.000000 9 H 3.468410 3.395278 2.183886 0.000000 10 H 2.186223 3.922282 3.439873 2.494792 0.000000 11 H 3.494842 1.089738 2.130254 4.305972 5.011895 12 H 3.956902 2.133979 1.089567 2.458242 4.305035 13 C 1.484525 1.472062 2.467425 3.962850 3.497228 14 C 2.487359 2.443672 3.677307 5.308996 4.659204 15 H 2.785443 3.454671 4.604594 6.012788 4.936385 16 C 1.345831 3.778196 4.213783 4.570478 2.632321 17 H 2.138598 4.659547 4.870080 4.757386 2.427007 18 H 2.148305 4.226516 4.922486 5.562559 3.713249 19 H 3.487153 2.703545 4.046481 5.940191 5.614377 11 12 13 14 15 11 H 0.000000 12 H 2.492028 0.000000 13 C 2.187337 3.468848 0.000000 14 C 2.640283 4.575113 1.347424 0.000000 15 H 3.717021 5.562708 2.149530 1.080989 0.000000 16 C 4.656932 5.301174 2.485207 2.942543 2.718172 17 H 5.610497 5.929478 3.485117 4.023371 3.743890 18 H 4.932589 6.006785 2.779305 2.708572 2.108100 19 H 2.440005 4.766609 2.140252 1.080788 1.795214 16 17 18 19 16 C 0.000000 17 H 1.081511 0.000000 18 H 1.080956 1.799267 0.000000 19 H 4.023035 5.103527 3.732602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143767 0.6414077 0.5654534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5068666099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995960644775E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002127302 0.000214595 -0.001619965 2 8 0.000080722 -0.000987029 -0.000248676 3 8 0.001529252 0.000208283 -0.001102927 4 6 -0.000183555 -0.000153347 -0.000132854 5 6 -0.000614466 -0.000068826 0.000334855 6 6 -0.000650698 0.000117186 0.000512330 7 6 -0.000027748 0.000044954 0.000017157 8 6 0.000120686 -0.000111306 -0.000351852 9 1 -0.000006107 -0.000023610 -0.000027933 10 1 -0.000075157 -0.000013557 0.000046752 11 1 0.000014970 0.000009166 -0.000005401 12 1 0.000045285 -0.000009422 -0.000061589 13 6 -0.000424883 0.000152551 0.000458701 14 6 -0.000647731 0.000292249 0.000947888 15 1 -0.000059193 0.000038835 0.000068890 16 6 -0.000988826 0.000226656 0.000883512 17 1 -0.000111455 0.000006113 0.000111255 18 1 -0.000077510 0.000027497 0.000068556 19 1 -0.000050889 0.000029012 0.000101302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127302 RMS 0.000545514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005309328 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 4.03783 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.069985 -0.144376 -0.699983 2 8 0 3.231566 -0.755826 -0.173850 3 8 0 1.604751 1.192964 -0.719077 4 6 0 -3.081141 0.257061 -0.601330 5 6 0 -2.258349 1.194954 -0.092937 6 6 0 -1.013316 0.846286 0.609243 7 6 0 -1.623760 -1.555220 0.136701 8 6 0 -2.755556 -1.157699 -0.477434 9 1 0 -4.003432 0.516401 -1.117504 10 1 0 -2.481825 2.258774 -0.183357 11 1 0 -1.368755 -2.610349 0.232746 12 1 0 -3.460858 -1.871432 -0.901972 13 6 0 -0.680729 -0.595450 0.734158 14 6 0 0.437096 -1.036530 1.342809 15 1 0 1.122468 -0.402206 1.887049 16 6 0 -0.212723 1.821143 1.077427 17 1 0 -0.425247 2.873845 0.950297 18 1 0 0.717273 1.644711 1.599321 19 1 0 0.695977 -2.082835 1.421550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414199 0.000000 3 O 1.416081 2.596456 0.000000 4 C 5.167686 6.407726 4.779892 0.000000 5 C 4.571300 5.826771 3.913515 1.347255 0.000000 6 C 3.493169 4.604239 2.956162 2.467503 1.471303 7 C 4.041568 4.930483 4.325293 2.439879 2.831765 8 C 4.935808 6.008269 4.959464 1.457018 2.435166 9 H 6.123508 7.406365 5.662879 1.088262 2.134359 10 H 5.173104 6.459934 4.257118 2.130901 1.090794 11 H 4.333121 4.976698 4.920660 3.442381 3.921451 12 H 5.797736 6.823729 5.923206 2.182900 3.391650 13 C 3.134749 4.019484 3.245572 2.876157 2.525573 14 C 2.763199 3.191882 3.253527 4.222683 3.782369 15 H 2.767129 2.969957 3.093390 4.929198 4.230979 16 C 3.497600 4.479910 2.631587 3.673200 2.438534 17 H 4.249620 5.273566 3.119786 4.038425 2.695788 18 H 3.212080 3.902356 2.523225 4.603954 3.452585 19 H 3.185345 3.276502 4.017340 4.881986 4.665364 6 7 8 9 10 6 C 0.000000 7 C 2.522532 0.000000 8 C 2.869185 1.347645 0.000000 9 H 3.468612 3.395215 2.183917 0.000000 10 H 2.186288 3.922406 3.440015 2.494751 0.000000 11 H 3.495199 1.089748 2.130203 4.305957 5.012029 12 H 3.957300 2.133954 1.089540 2.458167 4.305057 13 C 1.484864 1.472216 2.467587 3.962981 3.497482 14 C 2.487331 2.443535 3.677091 5.308769 4.659219 15 H 2.784438 3.454696 4.604413 6.012157 4.935415 16 C 1.345545 3.778335 4.213917 4.570509 2.632475 17 H 2.138490 4.659934 4.870534 4.757809 2.427550 18 H 2.147714 4.226020 4.922089 5.562309 3.713388 19 H 3.487303 2.703775 4.046616 5.940309 5.614600 11 12 13 14 15 11 H 0.000000 12 H 2.492083 0.000000 13 C 2.187375 3.469030 0.000000 14 C 2.640122 4.574948 1.347049 0.000000 15 H 3.717365 5.562746 2.148958 1.080879 0.000000 16 C 4.657040 5.301275 2.485314 2.942616 2.716892 17 H 5.610835 5.929881 3.485398 4.023523 3.742384 18 H 4.931995 6.006372 2.778712 2.708016 2.106380 19 H 2.440214 4.766837 2.140127 1.080728 1.795299 16 17 18 19 16 C 0.000000 17 H 1.081439 0.000000 18 H 1.080924 1.799266 0.000000 19 H 4.023084 5.103715 3.731843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033852 0.6379086 0.5634308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1342688057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102192359669E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001955888 0.000177613 -0.001476070 2 8 0.000055006 -0.000921880 -0.000235341 3 8 0.001450228 0.000202439 -0.000986402 4 6 -0.000177666 -0.000146918 -0.000111449 5 6 -0.000582214 -0.000069156 0.000313215 6 6 -0.000611607 0.000110487 0.000473417 7 6 -0.000018365 0.000045621 0.000013394 8 6 0.000114893 -0.000104461 -0.000319744 9 1 -0.000006712 -0.000022641 -0.000024051 10 1 -0.000071299 -0.000013927 0.000043870 11 1 0.000015202 0.000009336 -0.000005365 12 1 0.000043194 -0.000008327 -0.000055737 13 6 -0.000393542 0.000147414 0.000418611 14 6 -0.000580492 0.000283853 0.000840462 15 1 -0.000055060 0.000036687 0.000064449 16 6 -0.000918041 0.000213053 0.000796118 17 1 -0.000102182 0.000006446 0.000097397 18 1 -0.000073476 0.000026399 0.000065264 19 1 -0.000043755 0.000027963 0.000087960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955888 RMS 0.000502079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005450503 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 4.30705 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.079166 -0.143382 -0.707134 2 8 0 3.232430 -0.765015 -0.175951 3 8 0 1.618927 1.194852 -0.728442 4 6 0 -3.083636 0.255065 -0.602783 5 6 0 -2.265820 1.194212 -0.088862 6 6 0 -1.021092 0.847880 0.615368 7 6 0 -1.623978 -1.554715 0.136807 8 6 0 -2.754081 -1.159118 -0.481508 9 1 0 -4.005061 0.512787 -1.121342 10 1 0 -2.492784 2.257507 -0.176590 11 1 0 -1.366391 -2.609322 0.231800 12 1 0 -3.455316 -1.873808 -0.911075 13 6 0 -0.685565 -0.593539 0.739579 14 6 0 0.429657 -1.032814 1.353553 15 1 0 1.114530 -0.396271 1.895637 16 6 0 -0.224652 1.823818 1.087654 17 1 0 -0.440914 2.876195 0.964775 18 1 0 0.706234 1.648447 1.608267 19 1 0 0.689788 -2.078598 1.434344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413719 0.000000 3 O 1.415325 2.598022 0.000000 4 C 5.179206 6.412132 4.797196 0.000000 5 C 4.588064 5.837544 3.937046 1.347195 0.000000 6 C 3.513291 4.617366 2.982602 2.467673 1.471474 7 C 4.051836 4.930127 4.338804 2.439856 2.831870 8 C 4.943977 6.007245 4.972460 1.457130 2.435310 9 H 6.133510 7.409982 5.678805 1.088278 2.134318 10 H 5.191192 6.474081 4.282517 2.130849 1.090781 11 H 4.339853 4.971608 4.930105 3.442408 3.921565 12 H 5.802281 6.818782 5.932789 2.182954 3.391708 13 C 3.152675 4.027193 3.265596 2.876249 2.525782 14 C 2.785391 3.204160 3.272853 4.222453 3.782302 15 H 2.787274 2.985457 3.109965 4.928584 4.230206 16 C 3.521181 4.500019 2.663191 3.673193 2.438639 17 H 4.273632 5.296520 3.152276 4.038754 2.696200 18 H 3.233678 3.922996 2.549307 4.603625 3.452489 19 H 3.203336 3.283837 4.031926 4.882069 4.665519 6 7 8 9 10 6 C 0.000000 7 C 2.522887 0.000000 8 C 2.869569 1.347569 0.000000 9 H 3.468793 3.395153 2.183943 0.000000 10 H 2.186349 3.922509 3.440142 2.494711 0.000000 11 H 3.495512 1.089757 2.130160 4.305943 5.012142 12 H 3.957659 2.133934 1.089514 2.458103 4.305078 13 C 1.485158 1.472350 2.467730 3.963085 3.497695 14 C 2.487288 2.443414 3.676899 5.308551 4.659208 15 H 2.783502 3.454694 4.604227 6.011553 4.934509 16 C 1.345297 3.778453 4.214046 4.570553 2.632646 17 H 2.138399 4.660272 4.870957 4.758226 2.428098 18 H 2.147186 4.225557 4.921722 5.562084 3.713541 19 H 3.487421 2.703992 4.046747 5.940406 5.614773 11 12 13 14 15 11 H 0.000000 12 H 2.492138 0.000000 13 C 2.187407 3.469189 0.000000 14 C 2.639980 4.574804 1.346717 0.000000 15 H 3.717650 5.562756 2.148424 1.080784 0.000000 16 C 4.657122 5.301372 2.485399 2.942647 2.715702 17 H 5.611119 5.930258 3.485630 4.023605 3.740982 18 H 4.931433 6.005985 2.778168 2.707496 2.104794 19 H 2.440421 4.767056 2.140022 1.080675 1.795389 16 17 18 19 16 C 0.000000 17 H 1.081373 0.000000 18 H 1.080898 1.799277 0.000000 19 H 4.023089 5.103818 3.731137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926600 0.6344276 0.5613843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7649915842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104584540207E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001800248 0.000146470 -0.001347437 2 8 0.000031506 -0.000860304 -0.000222093 3 8 0.001375948 0.000195654 -0.000884489 4 6 -0.000172071 -0.000140692 -0.000091896 5 6 -0.000549261 -0.000068777 0.000290278 6 6 -0.000573299 0.000104389 0.000436119 7 6 -0.000009543 0.000045782 0.000009041 8 6 0.000107632 -0.000097921 -0.000288135 9 1 -0.000007272 -0.000021701 -0.000020510 10 1 -0.000067253 -0.000014098 0.000040643 11 1 0.000015392 0.000009473 -0.000005511 12 1 0.000040773 -0.000007386 -0.000050018 13 6 -0.000362999 0.000141821 0.000380272 14 6 -0.000521554 0.000273813 0.000747178 15 1 -0.000051306 0.000034525 0.000060205 16 6 -0.000855181 0.000200287 0.000721618 17 1 -0.000094232 0.000006506 0.000086025 18 1 -0.000069814 0.000025303 0.000062094 19 1 -0.000037717 0.000026858 0.000076615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800248 RMS 0.000462904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005634327 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 4.57626 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.088309 -0.142469 -0.714226 2 8 0 3.233135 -0.774335 -0.178076 3 8 0 1.633487 1.196852 -0.737556 4 6 0 -3.086259 0.252986 -0.604091 5 6 0 -2.273429 1.193419 -0.084776 6 6 0 -1.028993 0.849490 0.621468 7 6 0 -1.624089 -1.554167 0.136862 8 6 0 -2.752597 -1.160561 -0.485473 9 1 0 -4.006892 0.509039 -1.124915 10 1 0 -2.503961 2.256150 -0.169829 11 1 0 -1.363805 -2.608221 0.230740 12 1 0 -3.449729 -1.876242 -0.919977 13 6 0 -0.690394 -0.591540 0.744909 14 6 0 0.422418 -1.028942 1.363927 15 1 0 1.106497 -0.390261 1.904334 16 6 0 -0.236689 1.826563 1.097731 17 1 0 -0.456591 2.878567 0.978717 18 1 0 0.694838 1.652365 1.617549 19 1 0 0.683992 -2.074182 1.446447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413273 0.000000 3 O 1.414633 2.599514 0.000000 4 C 5.190825 6.416512 4.815050 0.000000 5 C 4.604949 5.848334 3.961077 1.347144 0.000000 6 C 3.533501 4.630531 3.009386 2.467825 1.471628 7 C 4.061913 4.929497 4.352530 2.439827 2.831959 8 C 4.952091 6.006051 4.985848 1.457229 2.435443 9 H 6.143663 7.413605 5.695350 1.088294 2.134282 10 H 5.209480 6.488311 4.308469 2.130803 1.090769 11 H 4.346261 4.966098 4.939630 3.442426 3.921662 12 H 5.806735 6.813611 5.942750 2.183004 3.391764 13 C 3.170478 4.034773 3.285799 2.876317 2.525956 14 C 2.807089 3.216011 3.291972 4.222233 3.782223 15 H 2.807528 3.001089 3.126697 4.927999 4.229480 16 C 3.544840 4.520181 2.694880 3.673200 2.438750 17 H 4.297584 5.319393 3.184680 4.039074 2.696598 18 H 3.255821 3.944122 2.575865 4.603330 3.452412 19 H 3.220579 3.290411 4.046119 4.882132 4.665640 6 7 8 9 10 6 C 0.000000 7 C 2.523203 0.000000 8 C 2.869920 1.347500 0.000000 9 H 3.468954 3.395092 2.183965 0.000000 10 H 2.186407 3.922595 3.440256 2.494671 0.000000 11 H 3.495789 1.089767 2.130123 4.305928 5.012237 12 H 3.957984 2.133918 1.089489 2.458047 4.305097 13 C 1.485414 1.472467 2.467855 3.963165 3.497872 14 C 2.487237 2.443304 3.676727 5.308342 4.659177 15 H 2.782633 3.454669 4.604036 6.010977 4.933666 16 C 1.345081 3.778555 4.214171 4.570608 2.632827 17 H 2.138322 4.660569 4.871350 4.758631 2.428639 18 H 2.146713 4.225128 4.921389 5.561885 3.713704 19 H 3.487516 2.704194 4.046871 5.940482 5.614906 11 12 13 14 15 11 H 0.000000 12 H 2.492192 0.000000 13 C 2.187432 3.469329 0.000000 14 C 2.639853 4.574675 1.346422 0.000000 15 H 3.717883 5.562740 2.147928 1.080703 0.000000 16 C 4.657185 5.301466 2.485468 2.942650 2.714603 17 H 5.611359 5.930610 3.485824 4.023639 3.739686 18 H 4.930908 6.005627 2.777675 2.707018 2.103339 19 H 2.440618 4.767263 2.139935 1.080628 1.795483 16 17 18 19 16 C 0.000000 17 H 1.081311 0.000000 18 H 1.080878 1.799296 0.000000 19 H 4.023067 5.103864 3.730489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821928 0.6309682 0.5593170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3991520687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106792980437E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001659621 0.000120904 -0.001232989 2 8 0.000009955 -0.000802426 -0.000209229 3 8 0.001305764 0.000188180 -0.000795370 4 6 -0.000166474 -0.000134707 -0.000074603 5 6 -0.000516272 -0.000067818 0.000267046 6 6 -0.000536351 0.000098714 0.000401136 7 6 -0.000001614 0.000045513 0.000004844 8 6 0.000099617 -0.000091720 -0.000257999 9 1 -0.000007730 -0.000020784 -0.000017374 10 1 -0.000063137 -0.000014082 0.000037265 11 1 0.000015490 0.000009585 -0.000005711 12 1 0.000038181 -0.000006585 -0.000044611 13 6 -0.000333994 0.000135878 0.000344597 14 6 -0.000469995 0.000262763 0.000666388 15 1 -0.000047911 0.000032397 0.000056189 16 6 -0.000798771 0.000187940 0.000657743 17 1 -0.000087296 0.000006347 0.000076615 18 1 -0.000066462 0.000024163 0.000059061 19 1 -0.000032621 0.000025740 0.000067001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659621 RMS 0.000427620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005850785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 4.84549 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.097409 -0.141624 -0.721266 2 8 0 3.233668 -0.783769 -0.180216 3 8 0 1.648412 1.198957 -0.746434 4 6 0 -3.089005 0.250830 -0.605256 5 6 0 -2.281139 1.192576 -0.080715 6 6 0 -1.036992 0.851113 0.627523 7 6 0 -1.624091 -1.553578 0.136862 8 6 0 -2.751120 -1.162026 -0.489305 9 1 0 -4.008916 0.505163 -1.128223 10 1 0 -2.515291 2.254710 -0.163149 11 1 0 -1.361000 -2.607050 0.229557 12 1 0 -3.444138 -1.878729 -0.928621 13 6 0 -0.695197 -0.589463 0.750131 14 6 0 0.415365 -1.024935 1.373957 15 1 0 1.098381 -0.384190 1.913128 16 6 0 -0.248839 1.829368 1.107695 17 1 0 -0.472306 2.880957 0.992220 18 1 0 0.683099 1.656444 1.627169 19 1 0 0.678559 -2.069610 1.457922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412859 0.000000 3 O 1.413998 2.600930 0.000000 4 C 5.202534 6.420844 4.833424 0.000000 5 C 4.621913 5.859090 3.985548 1.347099 0.000000 6 C 3.553763 4.643686 3.036470 2.467962 1.471768 7 C 4.071800 4.928587 4.366456 2.439795 2.832034 8 C 4.960167 6.004690 4.999624 1.457318 2.435566 9 H 6.153954 7.417215 5.712484 1.088309 2.134250 10 H 5.227897 6.502551 4.334888 2.130760 1.090757 11 H 4.352353 4.960165 4.949223 3.442439 3.921745 12 H 5.811133 6.808240 5.953101 2.183050 3.391818 13 C 3.188137 4.042187 3.306154 2.876366 2.526100 14 C 2.828333 3.227452 3.310915 4.222022 3.782137 15 H 2.827883 3.016819 3.143590 4.927444 4.228801 16 C 3.568584 4.540380 2.726678 3.673217 2.438866 17 H 4.321512 5.342197 3.217062 4.039382 2.696979 18 H 3.278485 3.965687 2.602904 4.603068 3.452354 19 H 3.237147 3.296280 4.059966 4.882179 4.665734 6 7 8 9 10 6 C 0.000000 7 C 2.523485 0.000000 8 C 2.870239 1.347439 0.000000 9 H 3.469100 3.395032 2.183984 0.000000 10 H 2.186461 3.922665 3.440360 2.494633 0.000000 11 H 3.496033 1.089776 2.130091 4.305914 5.012316 12 H 3.958279 2.133904 1.089465 2.457999 4.305116 13 C 1.485637 1.472570 2.467965 3.963225 3.498020 14 C 2.487180 2.443205 3.676570 5.308142 4.659132 15 H 2.781829 3.454626 4.603843 6.010428 4.932884 16 C 1.344891 3.778645 4.214293 4.570670 2.633014 17 H 2.138256 4.660832 4.871717 4.759021 2.429167 18 H 2.146291 4.224735 4.921087 5.561712 3.713874 19 H 3.487592 2.704383 4.046986 5.940540 5.615005 11 12 13 14 15 11 H 0.000000 12 H 2.492245 0.000000 13 C 2.187452 3.469451 0.000000 14 C 2.639737 4.574559 1.346159 0.000000 15 H 3.718073 5.562702 2.147468 1.080633 0.000000 16 C 4.657234 5.301557 2.485524 2.942636 2.713589 17 H 5.611564 5.930938 3.485987 4.023640 3.738491 18 H 4.930420 6.005297 2.777228 2.706583 2.102004 19 H 2.440804 4.767457 2.139862 1.080586 1.795578 16 17 18 19 16 C 0.000000 17 H 1.081255 0.000000 18 H 1.080863 1.799321 0.000000 19 H 4.023028 5.103869 3.729898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719725 0.6275335 0.5572323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0368710458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000480 0.000128 0.000402 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108835880010E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001532856 0.000100430 -0.001131521 2 8 -0.000009866 -0.000748111 -0.000196973 3 8 0.001239128 0.000180252 -0.000717213 4 6 -0.000160572 -0.000128904 -0.000059827 5 6 -0.000483798 -0.000066427 0.000244302 6 6 -0.000501112 0.000093332 0.000368830 7 6 0.000005125 0.000044865 0.000001347 8 6 0.000091443 -0.000085892 -0.000229994 9 1 -0.000008039 -0.000019886 -0.000014670 10 1 -0.000059050 -0.000013909 0.000033895 11 1 0.000015459 0.000009662 -0.000005860 12 1 0.000035552 -0.000005902 -0.000039624 13 6 -0.000306988 0.000129664 0.000312162 14 6 -0.000424926 0.000251079 0.000596549 15 1 -0.000044843 0.000030313 0.000052413 16 6 -0.000747548 0.000175816 0.000602462 17 1 -0.000081140 0.000006029 0.000068728 18 1 -0.000063349 0.000022963 0.000056130 19 1 -0.000028332 0.000024625 0.000058862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532856 RMS 0.000395825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006098836 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 5.11471 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106465 -0.140837 -0.728262 2 8 0 3.234015 -0.793298 -0.182362 3 8 0 1.663678 1.201161 -0.755087 4 6 0 -3.091858 0.248604 -0.606283 5 6 0 -2.288920 1.191688 -0.076706 6 6 0 -1.045069 0.852744 0.633522 7 6 0 -1.623993 -1.552953 0.136812 8 6 0 -2.749662 -1.163512 -0.492988 9 1 0 -4.011118 0.501171 -1.131280 10 1 0 -2.526716 2.253193 -0.156606 11 1 0 -1.357992 -2.605812 0.228259 12 1 0 -3.438573 -1.881263 -0.936971 13 6 0 -0.699965 -0.587320 0.755240 14 6 0 0.408483 -1.020813 1.383677 15 1 0 1.090190 -0.378071 1.922008 16 6 0 -0.261099 1.832220 1.117572 17 1 0 -0.488074 2.883357 1.005358 18 1 0 0.671038 1.660655 1.637115 19 1 0 0.673453 -2.064904 1.468832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412474 0.000000 3 O 1.413414 2.602276 0.000000 4 C 5.214318 6.425103 4.852281 0.000000 5 C 4.638918 5.869765 4.010401 1.347059 0.000000 6 C 3.574049 4.656789 3.063811 2.468087 1.471895 7 C 4.081512 4.927391 4.380571 2.439760 2.832097 8 C 4.968218 6.003161 5.013776 1.457397 2.435681 9 H 6.164367 7.420785 5.730167 1.088324 2.134222 10 H 5.246383 6.516731 4.361691 2.130721 1.090744 11 H 4.358153 4.953822 4.958881 3.442447 3.921815 12 H 5.815504 6.802685 5.963839 2.183093 3.391870 13 C 3.205648 4.049410 3.326644 2.876399 2.526219 14 C 2.849173 3.238498 3.329714 4.221819 3.782045 15 H 2.848338 3.032618 3.160648 4.926916 4.228166 16 C 3.592411 4.560591 2.758596 3.673243 2.438984 17 H 4.345436 5.364924 3.249459 4.039679 2.697342 18 H 3.301641 3.987635 2.630418 4.602838 3.452314 19 H 3.253119 3.301500 4.073517 4.882212 4.665805 6 7 8 9 10 6 C 0.000000 7 C 2.523738 0.000000 8 C 2.870532 1.347384 0.000000 9 H 3.469233 3.394974 2.184000 0.000000 10 H 2.186513 3.922722 3.440454 2.494597 0.000000 11 H 3.496251 1.089785 2.130064 4.305899 5.012381 12 H 3.958548 2.133893 1.089442 2.457958 4.305133 13 C 1.485832 1.472660 2.468062 3.963269 3.498142 14 C 2.487119 2.443114 3.676427 5.307949 4.659075 15 H 2.781084 3.454571 4.603649 6.009906 4.932159 16 C 1.344725 3.778725 4.214411 4.570740 2.633205 17 H 2.138198 4.661065 4.872060 4.759398 2.429677 18 H 2.145913 4.224376 4.920818 5.561564 3.714050 19 H 3.487654 2.704557 4.047093 5.940583 5.615077 11 12 13 14 15 11 H 0.000000 12 H 2.492298 0.000000 13 C 2.187469 3.469559 0.000000 14 C 2.639630 4.574453 1.345922 0.000000 15 H 3.718227 5.562646 2.147041 1.080574 0.000000 16 C 4.657272 5.301645 2.485571 2.942609 2.712652 17 H 5.611739 5.931246 3.486123 4.023616 3.737389 18 H 4.929968 6.004998 2.776823 2.706185 2.100775 19 H 2.440978 4.767638 2.139800 1.080549 1.795674 16 17 18 19 16 C 0.000000 17 H 1.081202 0.000000 18 H 1.080851 1.799349 0.000000 19 H 4.022977 5.103845 3.729359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619850 0.6241257 0.5551338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6782583927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110729262787E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001418646 0.000084451 -0.001041795 2 8 -0.000028154 -0.000697078 -0.000185499 3 8 0.001175591 0.000172075 -0.000648259 4 6 -0.000154162 -0.000123228 -0.000047626 5 6 -0.000452217 -0.000064740 0.000222564 6 6 -0.000467767 0.000088118 0.000339342 7 6 0.000010530 0.000043886 -0.000001119 8 6 0.000083540 -0.000080432 -0.000204478 9 1 -0.000008174 -0.000018998 -0.000012400 10 1 -0.000055063 -0.000013614 0.000030648 11 1 0.000015275 0.000009696 -0.000005894 12 1 0.000032990 -0.000005309 -0.000035113 13 6 -0.000282236 0.000123228 0.000283224 14 6 -0.000385556 0.000238973 0.000536271 15 1 -0.000042069 0.000028282 0.000048889 16 6 -0.000700453 0.000163860 0.000553999 17 1 -0.000075581 0.000005602 0.000062015 18 1 -0.000060411 0.000021711 0.000053253 19 1 -0.000024731 0.000023517 0.000051977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418646 RMS 0.000367115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006380714 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 5.38393 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.115480 -0.140092 -0.735229 2 8 0 3.234165 -0.802907 -0.184512 3 8 0 1.679260 1.203459 -0.763524 4 6 0 -3.094804 0.246313 -0.607188 5 6 0 -2.296742 1.190756 -0.072771 6 6 0 -1.053202 0.854376 0.639460 7 6 0 -1.623803 -1.552296 0.136723 8 6 0 -2.748230 -1.165016 -0.496513 9 1 0 -4.013470 0.497075 -1.134114 10 1 0 -2.538187 2.251604 -0.150240 11 1 0 -1.354804 -2.604514 0.226868 12 1 0 -3.433052 -1.883835 -0.945014 13 6 0 -0.704693 -0.585122 0.760242 14 6 0 0.401755 -1.016597 1.393121 15 1 0 1.081932 -0.371918 1.930969 16 6 0 -0.273457 1.835103 1.127378 17 1 0 -0.503891 2.885755 1.018182 18 1 0 0.658682 1.664971 1.647369 19 1 0 0.668639 -2.060087 1.479244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412115 0.000000 3 O 1.412876 2.603553 0.000000 4 C 5.226162 6.429259 4.871576 0.000000 5 C 4.655933 5.880316 4.035578 1.347025 0.000000 6 C 3.594341 4.669800 3.091371 2.468199 1.472011 7 C 4.091070 4.925914 4.394866 2.439722 2.832149 8 C 4.976256 6.001459 5.028283 1.457468 2.435788 9 H 6.174878 7.424279 5.748347 1.088339 2.134197 10 H 5.264887 6.530793 4.388802 2.130684 1.090732 11 H 4.363700 4.947086 4.968610 3.442451 3.921876 12 H 5.819868 6.796952 5.974953 2.183134 3.391920 13 C 3.223021 4.056426 3.347255 2.876418 2.526317 14 C 2.869668 3.249175 3.348401 4.221623 3.781949 15 H 2.868899 3.048461 3.177878 4.926416 4.227572 16 C 3.616313 4.580782 2.790625 3.673278 2.439104 17 H 4.369360 5.387556 3.281881 4.039964 2.697687 18 H 3.325251 4.009903 2.658379 4.602638 3.452288 19 H 3.268581 3.306132 4.086820 4.882232 4.665857 6 7 8 9 10 6 C 0.000000 7 C 2.523965 0.000000 8 C 2.870801 1.347335 0.000000 9 H 3.469354 3.394917 2.184014 0.000000 10 H 2.186562 3.922767 3.440540 2.494563 0.000000 11 H 3.496444 1.089794 2.130040 4.305884 5.012434 12 H 3.958793 2.133884 1.089420 2.457922 4.305149 13 C 1.486002 1.472739 2.468147 3.963300 3.498242 14 C 2.487056 2.443029 3.676296 5.307762 4.659009 15 H 2.780394 3.454505 4.603457 6.009410 4.931487 16 C 1.344579 3.778796 4.214527 4.570817 2.633398 17 H 2.138147 4.661273 4.872382 4.759760 2.430168 18 H 2.145575 4.224049 4.920580 5.561442 3.714230 19 H 3.487703 2.704719 4.047192 5.940612 5.615126 11 12 13 14 15 11 H 0.000000 12 H 2.492349 0.000000 13 C 2.187482 3.469654 0.000000 14 C 2.639532 4.574355 1.345710 0.000000 15 H 3.718350 5.562576 2.146646 1.080524 0.000000 16 C 4.657299 5.301731 2.485608 2.942572 2.711785 17 H 5.611888 5.931536 3.486237 4.023572 3.736368 18 H 4.929549 6.004729 2.776456 2.705820 2.099640 19 H 2.441141 4.767805 2.139749 1.080516 1.795768 16 17 18 19 16 C 0.000000 17 H 1.081153 0.000000 18 H 1.080841 1.799379 0.000000 19 H 4.022918 5.103799 3.728864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522138 0.6207469 0.5530251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3234036812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112487080031E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.74D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001315669 0.000072379 -0.000962581 2 8 -0.000045068 -0.000649015 -0.000174935 3 8 0.001114776 0.000163813 -0.000586899 4 6 -0.000147121 -0.000117612 -0.000037903 5 6 -0.000421812 -0.000062878 0.000202162 6 6 -0.000436364 0.000082997 0.000312611 7 6 0.000014540 0.000042608 -0.000002430 8 6 0.000076200 -0.000075334 -0.000181580 9 1 -0.000008124 -0.000018114 -0.000010545 10 1 -0.000051220 -0.000013231 0.000027591 11 1 0.000014930 0.000009677 -0.000005780 12 1 0.000030561 -0.000004783 -0.000031086 13 6 -0.000259791 0.000116590 0.000257807 14 6 -0.000351209 0.000226579 0.000484345 15 1 -0.000039558 0.000026300 0.000045618 16 6 -0.000656629 0.000152082 0.000510857 17 1 -0.000070474 0.000005111 0.000056198 18 1 -0.000057584 0.000020414 0.000050383 19 1 -0.000021722 0.000022417 0.000046166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315669 RMS 0.000341106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006706605 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 5.65315 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.124457 -0.139374 -0.742184 2 8 0 3.234104 -0.812579 -0.186662 3 8 0 1.695131 1.205848 -0.771750 4 6 0 -3.097821 0.243965 -0.607990 5 6 0 -2.304581 1.189783 -0.068924 6 6 0 -1.061378 0.856002 0.645336 7 6 0 -1.623535 -1.551613 0.136614 8 6 0 -2.746825 -1.166537 -0.499883 9 1 0 -4.015943 0.492887 -1.136763 10 1 0 -2.549663 2.249951 -0.144076 11 1 0 -1.351465 -2.603165 0.225416 12 1 0 -3.427588 -1.886442 -0.952750 13 6 0 -0.709383 -0.582883 0.765149 14 6 0 0.395158 -1.012309 1.402330 15 1 0 1.073609 -0.365748 1.940013 16 6 0 -0.285897 1.838003 1.137120 17 1 0 -0.519746 2.888140 1.030727 18 1 0 0.646063 1.669363 1.657900 19 1 0 0.664077 -2.055182 1.489227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411781 0.000000 3 O 1.412380 2.604767 0.000000 4 C 5.238048 6.433279 4.891260 0.000000 5 C 4.672935 5.890700 4.061025 1.346995 0.000000 6 C 3.614628 4.682687 3.119113 2.468302 1.472118 7 C 4.100506 4.924159 4.409338 2.439683 2.832194 8 C 4.984291 5.999575 5.043123 1.457532 2.435888 9 H 6.185463 7.427659 5.766967 1.088352 2.134175 10 H 5.283370 6.544682 4.416152 2.130651 1.090719 11 H 4.369044 4.939985 4.978420 3.442451 3.921928 12 H 5.824241 6.791039 5.986423 2.183171 3.391968 13 C 3.240278 4.063225 3.367983 2.876426 2.526397 14 C 2.889883 3.259509 3.367012 4.221435 3.781850 15 H 2.889586 3.064334 3.195287 4.925941 4.227017 16 C 3.640276 4.600912 2.822743 3.673320 2.439224 17 H 4.393275 5.410060 3.314319 4.040239 2.698015 18 H 3.349266 4.032419 2.686744 4.602465 3.452277 19 H 3.283629 3.310242 4.099927 4.882241 4.665894 6 7 8 9 10 6 C 0.000000 7 C 2.524169 0.000000 8 C 2.871049 1.347290 0.000000 9 H 3.469464 3.394861 2.184025 0.000000 10 H 2.186608 3.922803 3.440619 2.494530 0.000000 11 H 3.496616 1.089803 2.130020 4.305870 5.012478 12 H 3.959018 2.133876 1.089399 2.457891 4.305165 13 C 1.486152 1.472810 2.468223 3.963318 3.498324 14 C 2.486991 2.442951 3.676174 5.307581 4.658936 15 H 2.779754 3.454434 4.603267 6.008939 4.930863 16 C 1.344450 3.778860 4.214641 4.570899 2.633590 17 H 2.138101 4.661459 4.872684 4.760110 2.430640 18 H 2.145273 4.223751 4.920370 5.561343 3.714413 19 H 3.487742 2.704869 4.047283 5.940629 5.615156 11 12 13 14 15 11 H 0.000000 12 H 2.492399 0.000000 13 C 2.187492 3.469737 0.000000 14 C 2.639440 4.574264 1.345517 0.000000 15 H 3.718449 5.562496 2.146279 1.080482 0.000000 16 C 4.657318 5.301817 2.485637 2.942525 2.710980 17 H 5.612015 5.931809 3.486330 4.023512 3.735421 18 H 4.929160 6.004487 2.776121 2.705482 2.098585 19 H 2.441294 4.767960 2.139707 1.080487 1.795860 16 17 18 19 16 C 0.000000 17 H 1.081108 0.000000 18 H 1.080834 1.799410 0.000000 19 H 4.022850 5.103734 3.728406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426402 0.6173986 0.5509097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9723679351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114121391174E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001222711 0.000063595 -0.000892668 2 8 -0.000060753 -0.000603610 -0.000165388 3 8 0.001056368 0.000155649 -0.000531727 4 6 -0.000139461 -0.000112009 -0.000030430 5 6 -0.000392727 -0.000060938 0.000183234 6 6 -0.000406861 0.000077892 0.000288436 7 6 0.000017209 0.000041062 -0.000002601 8 6 0.000069569 -0.000070585 -0.000161257 9 1 -0.000007896 -0.000017228 -0.000009062 10 1 -0.000047551 -0.000012795 0.000024765 11 1 0.000014435 0.000009596 -0.000005510 12 1 0.000028312 -0.000004301 -0.000027525 13 6 -0.000239618 0.000109780 0.000235748 14 6 -0.000321303 0.000213979 0.000439721 15 1 -0.000037282 0.000024375 0.000042610 16 6 -0.000615384 0.000140539 0.000471833 17 1 -0.000065722 0.000004588 0.000051066 18 1 -0.000054819 0.000019098 0.000047482 19 1 -0.000019227 0.000021313 0.000041273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222711 RMS 0.000317447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007087298 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.92238 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.133402 -0.138667 -0.749145 2 8 0 3.233821 -0.822299 -0.188814 3 8 0 1.711265 1.208325 -0.779763 4 6 0 -3.100888 0.241564 -0.608712 5 6 0 -2.312415 1.188770 -0.065173 6 6 0 -1.069582 0.857615 0.651153 7 6 0 -1.623206 -1.550911 0.136503 8 6 0 -2.745446 -1.168073 -0.503102 9 1 0 -4.018500 0.488620 -1.139270 10 1 0 -2.561109 2.248237 -0.138128 11 1 0 -1.348010 -2.601773 0.223942 12 1 0 -3.422181 -1.889074 -0.960192 13 6 0 -0.714041 -0.580616 0.769983 14 6 0 0.388668 -1.007970 1.411347 15 1 0 1.065220 -0.359579 1.949148 16 6 0 -0.298399 1.840903 1.146797 17 1 0 -0.535615 2.890501 1.043006 18 1 0 0.633222 1.673802 1.668664 19 1 0 0.659724 -2.050213 1.498853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411469 0.000000 3 O 1.411922 2.605922 0.000000 4 C 5.249961 6.437131 4.911283 0.000000 5 C 4.689903 5.900882 4.086689 1.346968 0.000000 6 C 3.634903 4.695416 3.147004 2.468396 1.472215 7 C 4.109855 4.922135 4.423983 2.439642 2.832231 8 C 4.992331 5.997497 5.058269 1.457590 2.435981 9 H 6.196094 7.430883 5.785968 1.088366 2.134156 10 H 5.301800 6.558351 4.443680 2.130621 1.090707 11 H 4.374245 4.932552 4.988330 3.442449 3.921973 12 H 5.828634 6.784939 5.998226 2.183206 3.392015 13 C 3.257453 4.069805 3.388825 2.876425 2.526462 14 C 2.909898 3.269538 3.385585 4.221253 3.781749 15 H 2.910430 3.080231 3.212888 4.925492 4.226498 16 C 3.664280 4.620939 2.854915 3.673368 2.439345 17 H 4.417162 5.432394 3.346741 4.040503 2.698327 18 H 3.373631 4.055103 2.715445 4.602317 3.452278 19 H 3.298367 3.313905 4.112894 4.882240 4.665918 6 7 8 9 10 6 C 0.000000 7 C 2.524353 0.000000 8 C 2.871277 1.347249 0.000000 9 H 3.469566 3.394807 2.184035 0.000000 10 H 2.186652 3.922831 3.440691 2.494498 0.000000 11 H 3.496769 1.089811 2.130003 4.305855 5.012514 12 H 3.959224 2.133871 1.089378 2.457864 4.305180 13 C 1.486283 1.472872 2.468291 3.963327 3.498390 14 C 2.486925 2.442878 3.676060 5.307406 4.658856 15 H 2.779160 3.454358 4.603082 6.008491 4.930282 16 C 1.344337 3.778916 4.214752 4.570986 2.633782 17 H 2.138059 4.661625 4.872969 4.760447 2.431093 18 H 2.145002 4.223477 4.920185 5.561265 3.714597 19 H 3.487772 2.705008 4.047366 5.940634 5.615170 11 12 13 14 15 11 H 0.000000 12 H 2.492448 0.000000 13 C 2.187499 3.469812 0.000000 14 C 2.639354 4.574179 1.345343 0.000000 15 H 3.718528 5.562408 2.145939 1.080446 0.000000 16 C 4.657328 5.301900 2.485659 2.942469 2.710229 17 H 5.612123 5.932067 3.486407 4.023438 3.734539 18 H 4.928797 6.004271 2.775814 2.705166 2.097601 19 H 2.441436 4.768104 2.139671 1.080462 1.795950 16 17 18 19 16 C 0.000000 17 H 1.081065 0.000000 18 H 1.080827 1.799440 0.000000 19 H 4.022775 5.103654 3.727978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332441 0.6140818 0.5487910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6251789256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115642599976E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001138633 0.000057620 -0.000830929 2 8 -0.000075303 -0.000560620 -0.000156914 3 8 0.001000152 0.000147688 -0.000481555 4 6 -0.000131259 -0.000106418 -0.000024893 5 6 -0.000365041 -0.000058987 0.000165797 6 6 -0.000379162 0.000072773 0.000266542 7 6 0.000018658 0.000039269 -0.000001745 8 6 0.000063690 -0.000066152 -0.000143361 9 1 -0.000007515 -0.000016340 -0.000007901 10 1 -0.000044067 -0.000012330 0.000022179 11 1 0.000013810 0.000009446 -0.000005098 12 1 0.000026257 -0.000003850 -0.000024392 13 6 -0.000221575 0.000102812 0.000216761 14 6 -0.000295364 0.000201241 0.000401505 15 1 -0.000035225 0.000022507 0.000039874 16 6 -0.000576189 0.000129302 0.000435953 17 1 -0.000061240 0.000004062 0.000046455 18 1 -0.000052082 0.000017777 0.000044545 19 1 -0.000017180 0.000020200 0.000037175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138633 RMS 0.000295834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007541692 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.19161 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.142323 -0.137952 -0.756135 2 8 0 3.233301 -0.832054 -0.190972 3 8 0 1.727637 1.210889 -0.787554 4 6 0 -3.103982 0.239118 -0.609377 5 6 0 -2.320224 1.187717 -0.061523 6 6 0 -1.077803 0.859205 0.656915 7 6 0 -1.622833 -1.550197 0.136413 8 6 0 -2.744091 -1.169623 -0.506180 9 1 0 -4.021106 0.484286 -1.141678 10 1 0 -2.572498 2.246465 -0.132403 11 1 0 -1.344475 -2.600348 0.222488 12 1 0 -3.416831 -1.891728 -0.967360 13 6 0 -0.718676 -0.578334 0.774768 14 6 0 0.382257 -1.003603 1.420223 15 1 0 1.056754 -0.353430 1.958393 16 6 0 -0.310937 1.843788 1.156397 17 1 0 -0.551468 2.892826 1.055021 18 1 0 0.620204 1.678263 1.679610 19 1 0 0.655530 -2.045202 1.508200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411177 0.000000 3 O 1.411497 2.607020 0.000000 4 C 5.261885 6.440779 4.931596 0.000000 5 C 4.706826 5.910826 4.112522 1.346945 0.000000 6 C 3.655166 4.707960 3.175007 2.468482 1.472305 7 C 4.119160 4.919853 4.438803 2.439601 2.832261 8 C 5.000387 5.995208 5.073694 1.457643 2.436069 9 H 6.206745 7.433910 5.805291 1.088378 2.134139 10 H 5.320153 6.571759 4.471331 2.130592 1.090695 11 H 4.379367 4.924819 4.998359 3.442445 3.922012 12 H 5.833056 6.778639 6.010335 2.183239 3.392060 13 C 3.274587 4.076169 3.409783 2.876416 2.526514 14 C 2.929798 3.279304 3.404160 4.221077 3.781647 15 H 2.931476 3.096160 3.230697 4.925067 4.226012 16 C 3.688300 4.640815 2.887091 3.673421 2.439466 17 H 4.440992 5.454513 3.379100 4.040757 2.698623 18 H 3.398284 4.077873 2.744403 4.602191 3.452289 19 H 3.312910 3.317200 4.125777 4.882231 4.665930 6 7 8 9 10 6 C 0.000000 7 C 2.524519 0.000000 8 C 2.871489 1.347213 0.000000 9 H 3.469659 3.394754 2.184042 0.000000 10 H 2.186694 3.922853 3.440758 2.494469 0.000000 11 H 3.496905 1.089820 2.129989 4.305841 5.012543 12 H 3.959413 2.133867 1.089359 2.457840 4.305194 13 C 1.486398 1.472927 2.468351 3.963328 3.498444 14 C 2.486858 2.442809 3.675954 5.307236 4.658773 15 H 2.778608 3.454280 4.602903 6.008067 4.929742 16 C 1.344236 3.778965 4.214860 4.571077 2.633973 17 H 2.138021 4.661772 4.873237 4.760771 2.431527 18 H 2.144759 4.223225 4.920022 5.561206 3.714781 19 H 3.487794 2.705137 4.047442 5.940630 5.615172 11 12 13 14 15 11 H 0.000000 12 H 2.492497 0.000000 13 C 2.187504 3.469878 0.000000 14 C 2.639274 4.574100 1.345183 0.000000 15 H 3.718589 5.562316 2.145624 1.080416 0.000000 16 C 4.657331 5.301981 2.485673 2.942406 2.709529 17 H 5.612213 5.932309 3.486468 4.023353 3.733717 18 H 4.928456 6.004077 2.775531 2.704867 2.096682 19 H 2.441570 4.768237 2.139642 1.080439 1.796036 16 17 18 19 16 C 0.000000 17 H 1.081024 0.000000 18 H 1.080821 1.799470 0.000000 19 H 4.022694 5.103562 3.727576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240043 0.6107971 0.5466720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2818306376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117059722172E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.62D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001062532 0.000053954 -0.000776292 2 8 -0.000088850 -0.000519828 -0.000149573 3 8 0.000945968 0.000140070 -0.000435426 4 6 -0.000122652 -0.000100837 -0.000020960 5 6 -0.000338783 -0.000057080 0.000149821 6 6 -0.000353146 0.000067602 0.000246582 7 6 0.000019057 0.000037261 -0.000000056 8 6 0.000058527 -0.000062031 -0.000127644 9 1 -0.000007009 -0.000015453 -0.000007004 10 1 -0.000040772 -0.000011850 0.000019831 11 1 0.000013081 0.000009227 -0.000004575 12 1 0.000024399 -0.000003416 -0.000021648 13 6 -0.000205499 0.000095706 0.000200539 14 6 -0.000272983 0.000188424 0.000368934 15 1 -0.000033372 0.000020692 0.000037403 16 6 -0.000538654 0.000118453 0.000402488 17 1 -0.000056976 0.000003558 0.000042245 18 1 -0.000049341 0.000016469 0.000041568 19 1 -0.000015528 0.000019078 0.000033766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062532 RMS 0.000276017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008074435 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.46083 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.151230 -0.137211 -0.763177 2 8 0 3.232532 -0.841833 -0.193143 3 8 0 1.744223 1.213544 -0.795110 4 6 0 -3.107083 0.236631 -0.610007 5 6 0 -2.327992 1.186624 -0.057977 6 6 0 -1.086028 0.860763 0.662624 7 6 0 -1.622434 -1.549480 0.136367 8 6 0 -2.742757 -1.171187 -0.509127 9 1 0 -4.023727 0.479899 -1.144028 10 1 0 -2.583805 2.244641 -0.126901 11 1 0 -1.340896 -2.598901 0.221093 12 1 0 -3.411532 -1.894397 -0.974280 13 6 0 -0.723301 -0.576053 0.779531 14 6 0 0.375889 -0.999230 1.429013 15 1 0 1.048198 -0.347324 1.967773 16 6 0 -0.323481 1.846645 1.165903 17 1 0 -0.567267 2.895105 1.066757 18 1 0 0.607060 1.682722 1.690675 19 1 0 0.651443 -2.040177 1.517352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410902 0.000000 3 O 1.411104 2.608065 0.000000 4 C 5.273810 6.444189 4.952150 0.000000 5 C 4.723692 5.920501 4.138480 1.346925 0.000000 6 C 3.675418 4.720289 3.203086 2.468561 1.472388 7 C 4.128464 4.917320 4.453800 2.439560 2.832287 8 C 5.008468 5.992695 5.089373 1.457690 2.436152 9 H 6.217392 7.436696 5.824880 1.088391 2.134124 10 H 5.338409 6.584867 4.499054 2.130566 1.090683 11 H 4.384478 4.916820 5.008529 3.442439 3.922046 12 H 5.837515 6.772123 6.022724 2.183269 3.392102 13 C 3.291725 4.082322 3.430864 2.876401 2.526556 14 C 2.949679 3.288855 3.422780 4.220906 3.781544 15 H 2.952781 3.112140 3.248735 4.924664 4.225556 16 C 3.712308 4.660488 2.919210 3.673478 2.439585 17 H 4.464731 5.476361 3.411332 4.041000 2.698905 18 H 3.423157 4.100641 2.773516 4.602084 3.452308 19 H 3.327379 3.320218 4.138641 4.882215 4.665934 6 7 8 9 10 6 C 0.000000 7 C 2.524668 0.000000 8 C 2.871684 1.347179 0.000000 9 H 3.469744 3.394702 2.184048 0.000000 10 H 2.186733 3.922868 3.440819 2.494441 0.000000 11 H 3.497025 1.089828 2.129977 4.305827 5.012566 12 H 3.959587 2.133864 1.089339 2.457819 4.305208 13 C 1.486499 1.472976 2.468405 3.963322 3.498486 14 C 2.486791 2.442745 3.675855 5.307069 4.658686 15 H 2.778095 3.454201 4.602730 6.007664 4.929238 16 C 1.344147 3.779006 4.214965 4.571170 2.634161 17 H 2.137986 4.661903 4.873489 4.761083 2.431943 18 H 2.144540 4.222991 4.919878 5.561161 3.714964 19 H 3.487810 2.705257 4.047512 5.940618 5.615163 11 12 13 14 15 11 H 0.000000 12 H 2.492544 0.000000 13 C 2.187508 3.469937 0.000000 14 C 2.639199 4.574024 1.345038 0.000000 15 H 3.718637 5.562221 2.145332 1.080390 0.000000 16 C 4.657325 5.302059 2.485680 2.942338 2.708874 17 H 5.612286 5.932538 3.486515 4.023260 3.732948 18 H 4.928134 6.003903 2.775268 2.704584 2.095823 19 H 2.441695 4.768359 2.139617 1.080418 1.796120 16 17 18 19 16 C 0.000000 17 H 1.080986 0.000000 18 H 1.080816 1.799498 0.000000 19 H 4.022609 5.103460 3.727196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148999 0.6075448 0.5445551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9422891820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118380662636E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000993573 0.000052187 -0.000727804 2 8 -0.000101466 -0.000481081 -0.000143380 3 8 0.000893767 0.000132895 -0.000392609 4 6 -0.000113819 -0.000095302 -0.000018277 5 6 -0.000313946 -0.000055244 0.000135210 6 6 -0.000328692 0.000062393 0.000228258 7 6 0.000018595 0.000035064 0.000002258 8 6 0.000054003 -0.000058207 -0.000113867 9 1 -0.000006413 -0.000014571 -0.000006316 10 1 -0.000037667 -0.000011371 0.000017709 11 1 0.000012274 0.000008944 -0.000003969 12 1 0.000022728 -0.000002997 -0.000019243 13 6 -0.000191186 0.000088471 0.000186732 14 6 -0.000253820 0.000175596 0.000341321 15 1 -0.000031721 0.000018934 0.000035206 16 6 -0.000502514 0.000108066 0.000370901 17 1 -0.000052890 0.000003093 0.000038348 18 1 -0.000046583 0.000015190 0.000038566 19 1 -0.000014225 0.000017939 0.000030956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993573 RMS 0.000257791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008698053 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.73006 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.160133 -0.136424 -0.770295 2 8 0 3.231501 -0.851623 -0.195337 3 8 0 1.760999 1.216293 -0.802409 4 6 0 -3.110170 0.234109 -0.610622 5 6 0 -2.335703 1.185492 -0.054538 6 6 0 -1.094246 0.862281 0.668281 7 6 0 -1.622025 -1.548769 0.136385 8 6 0 -2.741439 -1.172763 -0.511954 9 1 0 -4.026332 0.475469 -1.146357 10 1 0 -2.595008 2.242764 -0.121621 11 1 0 -1.337307 -2.597445 0.219794 12 1 0 -3.406277 -1.897075 -0.980977 13 6 0 -0.727929 -0.573788 0.784298 14 6 0 0.369530 -0.994876 1.437775 15 1 0 1.039528 -0.341282 1.977326 16 6 0 -0.335998 1.849461 1.175287 17 1 0 -0.582970 2.897329 1.078188 18 1 0 0.593843 1.687157 1.701791 19 1 0 0.647404 -2.035163 1.526396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410644 0.000000 3 O 1.410738 2.609059 0.000000 4 C 5.285724 6.447330 4.972902 0.000000 5 C 4.740496 5.929875 4.164520 1.346907 0.000000 6 C 3.695659 4.732377 3.231204 2.468632 1.472464 7 C 4.137814 4.914546 4.468977 2.439518 2.832308 8 C 5.016586 5.989940 5.105281 1.457734 2.436230 9 H 6.228016 7.439204 5.844683 1.088402 2.134110 10 H 5.356554 6.597641 4.526799 2.130542 1.090671 11 H 4.389645 4.908587 5.018864 3.442432 3.922075 12 H 5.842020 6.765374 6.035370 2.183297 3.392143 13 C 3.308919 4.088272 3.452071 2.876381 2.526588 14 C 2.969642 3.298250 3.441494 4.220740 3.781440 15 H 2.974415 3.128203 3.267031 4.924281 4.225127 16 C 3.736267 4.679905 2.951200 3.673536 2.439702 17 H 4.488335 5.497881 3.443359 4.041233 2.699172 18 H 3.448176 4.123316 2.802674 4.601991 3.452333 19 H 3.341908 3.323054 4.151553 4.882192 4.665930 6 7 8 9 10 6 C 0.000000 7 C 2.524803 0.000000 8 C 2.871865 1.347149 0.000000 9 H 3.469822 3.394651 2.184053 0.000000 10 H 2.186770 3.922879 3.440876 2.494415 0.000000 11 H 3.497131 1.089837 2.129967 4.305814 5.012584 12 H 3.959746 2.133862 1.089321 2.457801 4.305220 13 C 1.486587 1.473020 2.468453 3.963311 3.498519 14 C 2.486724 2.442685 3.675761 5.306907 4.658596 15 H 2.777617 3.454122 4.602563 6.007281 4.928765 16 C 1.344068 3.779041 4.215064 4.571264 2.634347 17 H 2.137953 4.662018 4.873724 4.761381 2.432343 18 H 2.144343 4.222770 4.919748 5.561129 3.715145 19 H 3.487820 2.705368 4.047574 5.940597 5.615145 11 12 13 14 15 11 H 0.000000 12 H 2.492591 0.000000 13 C 2.187509 3.469990 0.000000 14 C 2.639128 4.573953 1.344903 0.000000 15 H 3.718674 5.562125 2.145060 1.080369 0.000000 16 C 4.657312 5.302133 2.485682 2.942265 2.708264 17 H 5.612344 5.932751 3.486550 4.023160 3.732231 18 H 4.927826 6.003743 2.775022 2.704315 2.095023 19 H 2.441812 4.768471 2.139595 1.080400 1.796200 16 17 18 19 16 C 0.000000 17 H 1.080949 0.000000 18 H 1.080811 1.799524 0.000000 19 H 4.022519 5.103351 3.726835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059103 0.6043252 0.5424427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6064980231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119612481677E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000931099 0.000051993 -0.000684589 2 8 -0.000113243 -0.000444282 -0.000138344 3 8 0.000843560 0.000126218 -0.000352593 4 6 -0.000104946 -0.000089858 -0.000016532 5 6 -0.000290510 -0.000053500 0.000121862 6 6 -0.000305695 0.000057144 0.000211305 7 6 0.000017447 0.000032704 0.000004996 8 6 0.000050030 -0.000054674 -0.000101781 9 1 -0.000005760 -0.000013699 -0.000005787 10 1 -0.000034746 -0.000010897 0.000015799 11 1 0.000011419 0.000008604 -0.000003308 12 1 0.000021226 -0.000002590 -0.000017129 13 6 -0.000178438 0.000081151 0.000175001 14 6 -0.000237583 0.000162825 0.000318074 15 1 -0.000030262 0.000017233 0.000033270 16 6 -0.000467599 0.000098210 0.000340812 17 1 -0.000048964 0.000002677 0.000034706 18 1 -0.000043805 0.000013956 0.000035565 19 1 -0.000013232 0.000016785 0.000028672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931099 RMS 0.000240999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009421660 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.99929 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.169044 -0.135569 -0.777512 2 8 0 3.230193 -0.861417 -0.197566 3 8 0 1.777944 1.219141 -0.809428 4 6 0 -3.113227 0.231555 -0.611239 5 6 0 -2.343344 1.184319 -0.051206 6 6 0 -1.102444 0.863749 0.673887 7 6 0 -1.621625 -1.548073 0.136485 8 6 0 -2.740134 -1.174354 -0.514673 9 1 0 -4.028894 0.471008 -1.148695 10 1 0 -2.606088 2.240837 -0.116557 11 1 0 -1.333741 -2.595993 0.218625 12 1 0 -3.401060 -1.899759 -0.987476 13 6 0 -0.732575 -0.571553 0.789099 14 6 0 0.363138 -0.990567 1.446574 15 1 0 1.030716 -0.335331 1.987097 16 6 0 -0.348450 1.852222 1.184516 17 1 0 -0.598525 2.899489 1.089275 18 1 0 0.580612 1.691548 1.712883 19 1 0 0.643350 -2.030190 1.535422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410401 0.000000 3 O 1.410397 2.610005 0.000000 4 C 5.297623 6.450170 4.993812 0.000000 5 C 4.757233 5.938920 4.190600 1.346891 0.000000 6 C 3.715889 4.744194 3.259319 2.468697 1.472533 7 C 4.147255 4.911540 4.484339 2.439476 2.832326 8 C 5.024757 5.986927 5.121399 1.457773 2.436304 9 H 6.238601 7.441395 5.864655 1.088413 2.134099 10 H 5.374574 6.610047 4.554521 2.130520 1.090659 11 H 4.394938 4.900149 5.029386 3.442423 3.922100 12 H 5.846581 6.758375 6.048250 2.183324 3.392182 13 C 3.326221 4.094028 3.473411 2.876358 2.526613 14 C 2.989795 3.307549 3.460351 4.220579 3.781337 15 H 2.996457 3.144394 3.285618 4.923918 4.224723 16 C 3.760139 4.699008 2.982978 3.673594 2.439816 17 H 4.511753 5.519009 3.475090 4.041453 2.699425 18 H 3.473261 4.145808 2.831753 4.601909 3.452362 19 H 3.356634 3.325813 4.164586 4.882163 4.665918 6 7 8 9 10 6 C 0.000000 7 C 2.524923 0.000000 8 C 2.872031 1.347121 0.000000 9 H 3.469894 3.394602 2.184057 0.000000 10 H 2.186805 3.922886 3.440929 2.494390 0.000000 11 H 3.497225 1.089845 2.129960 4.305800 5.012599 12 H 3.959892 2.133861 1.089302 2.457784 4.305231 13 C 1.486665 1.473060 2.468497 3.963294 3.498543 14 C 2.486657 2.442628 3.675671 5.306748 4.658503 15 H 2.777172 3.454044 4.602403 6.006915 4.928320 16 C 1.343997 3.779068 4.215158 4.571356 2.634529 17 H 2.137923 4.662118 4.873944 4.761666 2.432727 18 H 2.144164 4.222561 4.919628 5.561105 3.715323 19 H 3.487825 2.705471 4.047630 5.940568 5.615118 11 12 13 14 15 11 H 0.000000 12 H 2.492636 0.000000 13 C 2.187509 3.470038 0.000000 14 C 2.639062 4.573884 1.344780 0.000000 15 H 3.718702 5.562028 2.144807 1.080352 0.000000 16 C 4.657292 5.302202 2.485678 2.942190 2.707697 17 H 5.612388 5.932948 3.486575 4.023057 3.731564 18 H 4.927531 6.003593 2.774791 2.704062 2.094283 19 H 2.441921 4.768573 2.139577 1.080384 1.796276 16 17 18 19 16 C 0.000000 17 H 1.080914 0.000000 18 H 1.080807 1.799548 0.000000 19 H 4.022428 5.103237 3.726494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970159 0.6011381 0.5403368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2743899676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120761633699E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.49D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000874552 0.000053050 -0.000645891 2 8 -0.000124264 -0.000409348 -0.000134445 3 8 0.000795439 0.000120090 -0.000315044 4 6 -0.000096209 -0.000084557 -0.000015448 5 6 -0.000268459 -0.000051858 0.000109688 6 6 -0.000284073 0.000051874 0.000195497 7 6 0.000015786 0.000030219 0.000007984 8 6 0.000046509 -0.000051427 -0.000091152 9 1 -0.000005080 -0.000012846 -0.000005372 10 1 -0.000032005 -0.000010434 0.000014077 11 1 0.000010542 0.000008216 -0.000002632 12 1 0.000019876 -0.000002196 -0.000015270 13 6 -0.000167069 0.000073775 0.000165044 14 6 -0.000224010 0.000150189 0.000298663 15 1 -0.000028996 0.000015592 0.000031587 16 6 -0.000433830 0.000088943 0.000312008 17 1 -0.000045181 0.000002325 0.000031273 18 1 -0.000041014 0.000012778 0.000032590 19 1 -0.000012511 0.000015616 0.000026843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874552 RMS 0.000225529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010256453 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.26851 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177975 -0.134626 -0.784852 2 8 0 3.228596 -0.871203 -0.199844 3 8 0 1.795037 1.222098 -0.816138 4 6 0 -3.116238 0.228974 -0.611871 5 6 0 -2.350899 1.183103 -0.047981 6 6 0 -1.110608 0.865158 0.679435 7 6 0 -1.621248 -1.547402 0.136685 8 6 0 -2.738840 -1.175958 -0.517291 9 1 0 -4.031391 0.466526 -1.151065 10 1 0 -2.617025 2.238861 -0.111708 11 1 0 -1.330227 -2.594559 0.217614 12 1 0 -3.395877 -1.902444 -0.993802 13 6 0 -0.737254 -0.569367 0.793959 14 6 0 0.356670 -0.986328 1.455472 15 1 0 1.021727 -0.329496 1.997136 16 6 0 -0.360795 1.854919 1.193549 17 1 0 -0.613878 2.901578 1.099971 18 1 0 0.567427 1.695876 1.723871 19 1 0 0.639215 -2.025286 1.544527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410171 0.000000 3 O 1.410078 2.610903 0.000000 4 C 5.309503 6.452679 5.014842 0.000000 5 C 4.773896 5.947604 4.216677 1.346877 0.000000 6 C 3.736106 4.755709 3.287388 2.468756 1.472598 7 C 4.156834 4.908308 4.499890 2.439435 2.832340 8 C 5.032994 5.983639 5.137706 1.457809 2.436374 9 H 6.249138 7.443235 5.884754 1.088424 2.134088 10 H 5.392457 6.622050 4.582174 2.130499 1.090647 11 H 4.400419 4.891533 5.040117 3.442414 3.922121 12 H 5.851210 6.751108 6.061345 2.183348 3.392219 13 C 3.343681 4.099599 3.494890 2.876330 2.526631 14 C 3.010249 3.316818 3.479404 4.220422 3.781234 15 H 3.018997 3.160766 3.304537 4.923572 4.224342 16 C 3.783876 4.717734 3.014451 3.673650 2.439928 17 H 4.534924 5.539675 3.506422 4.041661 2.699665 18 H 3.498328 4.168020 2.860619 4.601835 3.452394 19 H 3.371703 3.328608 4.177818 4.882127 4.665900 6 7 8 9 10 6 C 0.000000 7 C 2.525030 0.000000 8 C 2.872185 1.347095 0.000000 9 H 3.469959 3.394554 2.184059 0.000000 10 H 2.186838 3.922889 3.440978 2.494367 0.000000 11 H 3.497306 1.089853 2.129953 4.305788 5.012609 12 H 3.960024 2.133860 1.089285 2.457768 4.305241 13 C 1.486732 1.473095 2.468537 3.963274 3.498560 14 C 2.486592 2.442574 3.675586 5.306590 4.658407 15 H 2.776758 3.453968 4.602250 6.006565 4.927900 16 C 1.343934 3.779086 4.215244 4.571447 2.634707 17 H 2.137895 4.662203 4.874146 4.761937 2.433096 18 H 2.144001 4.222359 4.919516 5.561087 3.715497 19 H 3.487826 2.705566 4.047679 5.940531 5.615084 11 12 13 14 15 11 H 0.000000 12 H 2.492681 0.000000 13 C 2.187508 3.470080 0.000000 14 C 2.639000 4.573819 1.344665 0.000000 15 H 3.718722 5.561932 2.144571 1.080337 0.000000 16 C 4.657263 5.302263 2.485670 2.942115 2.707174 17 H 5.612417 5.933129 3.486592 4.022953 3.730945 18 H 4.927244 6.003451 2.774573 2.703825 2.093608 19 H 2.442022 4.768665 2.139560 1.080369 1.796349 16 17 18 19 16 C 0.000000 17 H 1.080880 0.000000 18 H 1.080802 1.799569 0.000000 19 H 4.022337 5.103122 3.726172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881989 0.5979838 0.5382393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9458996992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121834166091E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000823452 0.000055101 -0.000611030 2 8 -0.000134606 -0.000376235 -0.000131656 3 8 0.000749534 0.000114522 -0.000279785 4 6 -0.000087764 -0.000079454 -0.000014810 5 6 -0.000247772 -0.000050313 0.000098594 6 6 -0.000263761 0.000046616 0.000180669 7 6 0.000013756 0.000027637 0.000011064 8 6 0.000043367 -0.000048465 -0.000081785 9 1 -0.000004406 -0.000012021 -0.000005033 10 1 -0.000029441 -0.000009980 0.000012530 11 1 0.000009660 0.000007790 -0.000001959 12 1 0.000018662 -0.000001818 -0.000013629 13 6 -0.000156905 0.000066386 0.000156619 14 6 -0.000212859 0.000137780 0.000282590 15 1 -0.000027918 0.000014009 0.000030138 16 6 -0.000401198 0.000080305 0.000284364 17 1 -0.000041544 0.000002039 0.000028029 18 1 -0.000038226 0.000011666 0.000029678 19 1 -0.000012034 0.000014434 0.000025411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823452 RMS 0.000211295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011212089 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 7.53774 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186938 -0.133573 -0.792332 2 8 0 3.226693 -0.880973 -0.202189 3 8 0 1.812257 1.225171 -0.822507 4 6 0 -3.119191 0.226367 -0.612529 5 6 0 -2.358355 1.181842 -0.044866 6 6 0 -1.118723 0.866497 0.684919 7 6 0 -1.620911 -1.546768 0.136998 8 6 0 -2.737556 -1.177579 -0.519817 9 1 0 -4.033805 0.462032 -1.153483 10 1 0 -2.627800 2.236837 -0.107071 11 1 0 -1.326794 -2.593155 0.216782 12 1 0 -3.390722 -1.905126 -0.999974 13 6 0 -0.741979 -0.567246 0.798904 14 6 0 0.350080 -0.982188 1.464537 15 1 0 1.012520 -0.323809 2.007502 16 6 0 -0.372990 1.857539 1.202342 17 1 0 -0.628966 2.903589 1.110219 18 1 0 0.554352 1.700124 1.734676 19 1 0 0.634928 -2.020484 1.553805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409953 0.000000 3 O 1.409781 2.611756 0.000000 4 C 5.321362 6.454830 5.035959 0.000000 5 C 4.790481 5.955898 4.242712 1.346865 0.000000 6 C 3.756302 4.766891 3.315362 2.468808 1.472657 7 C 4.166592 4.904855 4.515633 2.439394 2.832351 8 C 5.041315 5.980061 5.154185 1.457843 2.436440 9 H 6.259618 7.444694 5.904945 1.088433 2.134079 10 H 5.410187 6.633617 4.609710 2.130479 1.090635 11 H 4.406152 4.882761 5.051078 3.442404 3.922140 12 H 5.855921 6.743556 6.074640 2.183370 3.392254 13 C 3.361348 4.104994 3.516512 2.876300 2.526643 14 C 3.031115 3.326128 3.498710 4.220267 3.781130 15 H 3.042125 3.177378 3.323834 4.923241 4.223979 16 C 3.807424 4.736019 3.045522 3.673704 2.440035 17 H 4.557781 5.559805 3.537243 4.041856 2.699893 18 H 3.523287 4.189859 2.889133 4.601767 3.452427 19 H 3.387260 3.331553 4.191329 4.882085 4.665874 6 7 8 9 10 6 C 0.000000 7 C 2.525126 0.000000 8 C 2.872326 1.347072 0.000000 9 H 3.470017 3.394506 2.184060 0.000000 10 H 2.186868 3.922889 3.441023 2.494346 0.000000 11 H 3.497376 1.089861 2.129949 4.305775 5.012616 12 H 3.960144 2.133860 1.089267 2.457754 4.305251 13 C 1.486791 1.473127 2.468574 3.963249 3.498569 14 C 2.486528 2.442523 3.675504 5.306434 4.658308 15 H 2.776374 3.453893 4.602101 6.006228 4.927500 16 C 1.343878 3.779097 4.215323 4.571534 2.634881 17 H 2.137869 4.662273 4.874331 4.762193 2.433452 18 H 2.143852 4.222162 4.919408 5.561072 3.715668 19 H 3.487823 2.705653 4.047721 5.940485 5.615041 11 12 13 14 15 11 H 0.000000 12 H 2.492725 0.000000 13 C 2.187506 3.470119 0.000000 14 C 2.638942 4.573755 1.344559 0.000000 15 H 3.718737 5.561836 2.144351 1.080325 0.000000 16 C 4.657225 5.302316 2.485658 2.942044 2.706695 17 H 5.612432 5.933292 3.486601 4.022851 3.730374 18 H 4.926963 6.003312 2.774367 2.703608 2.093002 19 H 2.442117 4.768748 2.139545 1.080355 1.796420 16 17 18 19 16 C 0.000000 17 H 1.080848 0.000000 18 H 1.080797 1.799588 0.000000 19 H 4.022249 5.103008 3.725873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794435 0.5948626 0.5361517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6209769637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122835867561E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000777358 0.000057912 -0.000579409 2 8 -0.000144329 -0.000344905 -0.000129927 3 8 0.000706016 0.000109503 -0.000246757 4 6 -0.000079728 -0.000074596 -0.000014445 5 6 -0.000228438 -0.000048866 0.000088501 6 6 -0.000244717 0.000041407 0.000166727 7 6 0.000011475 0.000024992 0.000014113 8 6 0.000040529 -0.000045790 -0.000073493 9 1 -0.000003755 -0.000011227 -0.000004743 10 1 -0.000027051 -0.000009538 0.000011147 11 1 0.000008798 0.000007337 -0.000001317 12 1 0.000017569 -0.000001459 -0.000012179 13 6 -0.000147780 0.000059030 0.000149514 14 6 -0.000203907 0.000125687 0.000269390 15 1 -0.000027021 0.000012491 0.000028896 16 6 -0.000369742 0.000072322 0.000257851 17 1 -0.000038050 0.000001823 0.000024953 18 1 -0.000035463 0.000010628 0.000026861 19 1 -0.000011765 0.000013251 0.000024319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777358 RMS 0.000198235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012302032 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 7.80696 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195942 -0.132387 -0.799970 2 8 0 3.224473 -0.890718 -0.204618 3 8 0 1.829584 1.228372 -0.828506 4 6 0 -3.122076 0.223738 -0.613219 5 6 0 -2.365697 1.180535 -0.041863 6 6 0 -1.126769 0.867757 0.690329 7 6 0 -1.620628 -1.546181 0.137437 8 6 0 -2.736282 -1.179217 -0.522257 9 1 0 -4.036123 0.457535 -1.155955 10 1 0 -2.638393 2.234765 -0.102641 11 1 0 -1.323468 -2.591797 0.216148 12 1 0 -3.385596 -1.907802 -1.006011 13 6 0 -0.746766 -0.565207 0.803955 14 6 0 0.343322 -0.978175 1.473832 15 1 0 1.003055 -0.318299 2.018254 16 6 0 -0.384983 1.860072 1.210844 17 1 0 -0.643722 2.905518 1.119956 18 1 0 0.541455 1.704276 1.745214 19 1 0 0.630418 -2.015817 1.563348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409747 0.000000 3 O 1.409503 2.612565 0.000000 4 C 5.333199 6.456597 5.057131 0.000000 5 C 4.806978 5.963772 4.268662 1.346855 0.000000 6 C 3.776465 4.777705 3.343191 2.468855 1.472711 7 C 4.176571 4.901187 4.531573 2.439353 2.832359 8 C 5.049734 5.976180 5.170822 1.457873 2.436502 9 H 6.270037 7.445742 5.925194 1.088442 2.134070 10 H 5.427750 6.644715 4.637081 2.130462 1.090622 11 H 4.412192 4.873856 5.062285 3.442394 3.922156 12 H 5.860727 6.735704 6.088119 2.183390 3.392286 13 C 3.379266 4.110221 3.538281 2.876267 2.526650 14 C 3.052496 3.335547 3.518322 4.220113 3.781024 15 H 3.065930 3.194295 3.343559 4.922922 4.223633 16 C 3.830723 4.753793 3.076085 3.673754 2.440137 17 H 4.580248 5.579322 3.567431 4.042038 2.700108 18 H 3.548044 4.211226 2.917155 4.601701 3.452460 19 H 3.403446 3.334767 4.205203 4.882035 4.665842 6 7 8 9 10 6 C 0.000000 7 C 2.525209 0.000000 8 C 2.872455 1.347050 0.000000 9 H 3.470070 3.394460 2.184060 0.000000 10 H 2.186897 3.922886 3.441066 2.494327 0.000000 11 H 3.497435 1.089868 2.129946 4.305763 5.012620 12 H 3.960252 2.133860 1.089249 2.457741 4.305259 13 C 1.486841 1.473156 2.468607 3.963220 3.498572 14 C 2.486465 2.442474 3.675425 5.306278 4.658205 15 H 2.776016 3.453821 4.601958 6.005900 4.927116 16 C 1.343827 3.779098 4.215391 4.571615 2.635051 17 H 2.137845 4.662329 4.874498 4.762433 2.433796 18 H 2.143716 4.221968 4.919300 5.561058 3.715834 19 H 3.487817 2.705733 4.047755 5.940428 5.614988 11 12 13 14 15 11 H 0.000000 12 H 2.492769 0.000000 13 C 2.187503 3.470153 0.000000 14 C 2.638889 4.573692 1.344459 0.000000 15 H 3.718748 5.561741 2.144146 1.080315 0.000000 16 C 4.657179 5.302358 2.485643 2.941979 2.706263 17 H 5.612432 5.933435 3.486603 4.022755 3.729854 18 H 4.926685 6.003172 2.774173 2.703414 2.092471 19 H 2.442206 4.768820 2.139529 1.080342 1.796487 16 17 18 19 16 C 0.000000 17 H 1.080816 0.000000 18 H 1.080792 1.799604 0.000000 19 H 4.022166 5.102898 3.725598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707365 0.5917754 0.5340761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2996026740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000482 0.000104 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123772361367E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000735839 0.000061291 -0.000550497 2 8 -0.000153474 -0.000315344 -0.000129189 3 8 0.000665044 0.000104988 -0.000215972 4 6 -0.000072203 -0.000070031 -0.000014223 5 6 -0.000210434 -0.000047509 0.000079346 6 6 -0.000226910 0.000036270 0.000153593 7 6 0.000009068 0.000022327 0.000017048 8 6 0.000037950 -0.000043391 -0.000066138 9 1 -0.000003145 -0.000010476 -0.000004490 10 1 -0.000024829 -0.000009107 0.000009907 11 1 0.000007964 0.000006868 -0.000000708 12 1 0.000016582 -0.000001122 -0.000010898 13 6 -0.000139570 0.000051766 0.000143536 14 6 -0.000196907 0.000114012 0.000258624 15 1 -0.000026301 0.000011038 0.000027838 16 6 -0.000339546 0.000065009 0.000232515 17 1 -0.000034712 0.000001673 0.000022047 18 1 -0.000032740 0.000009667 0.000024156 19 1 -0.000011674 0.000012071 0.000023505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735839 RMS 0.000186299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013527228 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.07617 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204994 -0.131047 -0.807775 2 8 0 3.221921 -0.900425 -0.207150 3 8 0 1.846996 1.231711 -0.834106 4 6 0 -3.124882 0.221090 -0.613943 5 6 0 -2.372911 1.179181 -0.038972 6 6 0 -1.134728 0.868928 0.695652 7 6 0 -1.620410 -1.545652 0.138011 8 6 0 -2.735020 -1.180874 -0.524615 9 1 0 -4.038334 0.453045 -1.158486 10 1 0 -2.648783 2.232646 -0.098418 11 1 0 -1.320269 -2.590499 0.215724 12 1 0 -3.380498 -1.910469 -1.011928 13 6 0 -0.751627 -0.563267 0.809132 14 6 0 0.336353 -0.974319 1.483416 15 1 0 0.993290 -0.312998 2.029448 16 6 0 -0.396726 1.862509 1.219004 17 1 0 -0.658078 2.907359 1.129116 18 1 0 0.528802 1.708317 1.755404 19 1 0 0.625616 -2.011319 1.573246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409550 0.000000 3 O 1.409243 2.613330 0.000000 4 C 5.345012 6.457955 5.078327 0.000000 5 C 4.823377 5.971196 4.294486 1.346845 0.000000 6 C 3.796575 4.788115 3.370824 2.468896 1.472761 7 C 4.186805 4.897308 4.547710 2.439313 2.832365 8 C 5.058265 5.971982 5.187602 1.457901 2.436561 9 H 6.280391 7.446356 5.945473 1.088450 2.134062 10 H 5.445124 6.655307 4.664240 2.130445 1.090610 11 H 4.418589 4.864839 5.073756 3.442384 3.922169 12 H 5.865640 6.727539 6.101771 2.183409 3.392316 13 C 3.397471 4.115287 3.560199 2.876231 2.526651 14 C 3.074489 3.345142 3.538293 4.219961 3.780917 15 H 3.090496 3.211579 3.363760 4.922612 4.223300 16 C 3.853705 4.770987 3.106035 3.673798 2.440235 17 H 4.602242 5.598144 3.596864 4.042205 2.700312 18 H 3.572501 4.232026 2.944546 4.601636 3.452492 19 H 3.420397 3.338367 4.219521 4.881975 4.665801 6 7 8 9 10 6 C 0.000000 7 C 2.525282 0.000000 8 C 2.872573 1.347030 0.000000 9 H 3.470117 3.394415 2.184059 0.000000 10 H 2.186924 3.922880 3.441105 2.494309 0.000000 11 H 3.497483 1.089875 2.129944 4.305751 5.012620 12 H 3.960348 2.133860 1.089231 2.457728 4.305266 13 C 1.486885 1.473183 2.468637 3.963188 3.498569 14 C 2.486405 2.442429 3.675348 5.306119 4.658096 15 H 2.775683 3.453751 4.601819 6.005579 4.926744 16 C 1.343782 3.779089 4.215449 4.571691 2.635216 17 H 2.137823 4.662369 4.874645 4.762658 2.434129 18 H 2.143590 4.221775 4.919191 5.561042 3.715995 19 H 3.487808 2.705805 4.047781 5.940360 5.614926 11 12 13 14 15 11 H 0.000000 12 H 2.492812 0.000000 13 C 2.187499 3.470184 0.000000 14 C 2.638840 4.573631 1.344367 0.000000 15 H 3.718757 5.561645 2.143954 1.080306 0.000000 16 C 4.657122 5.302388 2.485627 2.941923 2.705881 17 H 5.612417 5.933558 3.486601 4.022666 3.729385 18 H 4.926407 6.003029 2.773990 2.703247 2.092023 19 H 2.442290 4.768883 2.139514 1.080330 1.796552 16 17 18 19 16 C 0.000000 17 H 1.080785 0.000000 18 H 1.080787 1.799617 0.000000 19 H 4.022091 5.102795 3.725352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620681 0.5887234 0.5320143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9818025871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124649140069E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000698461 0.000065060 -0.000523823 2 8 -0.000162077 -0.000287525 -0.000129343 3 8 0.000626758 0.000100903 -0.000187478 4 6 -0.000065243 -0.000065786 -0.000014072 5 6 -0.000193747 -0.000046233 0.000071079 6 6 -0.000210306 0.000031266 0.000141242 7 6 0.000006612 0.000019668 0.000019807 8 6 0.000035596 -0.000041271 -0.000059601 9 1 -0.000002588 -0.000009768 -0.000004255 10 1 -0.000022777 -0.000008687 0.000008804 11 1 0.000007168 0.000006388 -0.000000147 12 1 0.000015690 -0.000000812 -0.000009758 13 6 -0.000132102 0.000044657 0.000138525 14 6 -0.000191633 0.000102854 0.000249856 15 1 -0.000025742 0.000009656 0.000026924 16 6 -0.000310712 0.000058352 0.000208410 17 1 -0.000031536 0.000001580 0.000019307 18 1 -0.000030089 0.000008784 0.000021599 19 1 -0.000011734 0.000010913 0.000022924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698461 RMS 0.000175437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014893647 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.34539 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.214097 -0.129534 -0.815750 2 8 0 3.219025 -0.910082 -0.209803 3 8 0 1.864473 1.235196 -0.839282 4 6 0 -3.127604 0.218424 -0.614704 5 6 0 -2.379981 1.177776 -0.036196 6 6 0 -1.142579 0.870002 0.700874 7 6 0 -1.620270 -1.545192 0.138727 8 6 0 -2.733770 -1.182553 -0.526894 9 1 0 -4.040432 0.448569 -1.161073 10 1 0 -2.658949 2.230482 -0.094401 11 1 0 -1.317219 -2.589274 0.215521 12 1 0 -3.375430 -1.913124 -1.017735 13 6 0 -0.756571 -0.561444 0.814450 14 6 0 0.329132 -0.970646 1.493341 15 1 0 0.983185 -0.307936 2.041134 16 6 0 -0.408164 1.864841 1.226771 17 1 0 -0.671961 2.909109 1.137635 18 1 0 0.516459 1.712232 1.765169 19 1 0 0.620456 -2.007022 1.583575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409364 0.000000 3 O 1.408999 2.614053 0.000000 4 C 5.356797 6.458884 5.099520 0.000000 5 C 4.839661 5.978140 4.320143 1.346837 0.000000 6 C 3.816608 4.798086 3.398208 2.468932 1.472807 7 C 4.197319 4.893222 4.564044 2.439274 2.832369 8 C 5.066920 5.967459 5.204512 1.457927 2.436617 9 H 6.290675 7.446514 5.965756 1.088458 2.134055 10 H 5.462289 6.665362 4.691140 2.130430 1.090597 11 H 4.425385 4.855728 5.085503 3.442374 3.922179 12 H 5.870673 6.719054 6.115582 2.183426 3.392344 13 C 3.415987 4.120195 3.582264 2.876192 2.526647 14 C 3.097171 3.354975 3.558672 4.219807 3.780806 15 H 3.115888 3.229285 3.384483 4.922309 4.222976 16 C 3.876297 4.787531 3.135269 3.673836 2.440329 17 H 4.623678 5.616190 3.625423 4.042359 2.700504 18 H 3.596557 4.252166 2.971174 4.601571 3.452524 19 H 3.438228 3.342461 4.234359 4.881906 4.665750 6 7 8 9 10 6 C 0.000000 7 C 2.525343 0.000000 8 C 2.872679 1.347012 0.000000 9 H 3.470159 3.394370 2.184057 0.000000 10 H 2.186949 3.922872 3.441142 2.494293 0.000000 11 H 3.497521 1.089883 2.129944 4.305740 5.012618 12 H 3.960432 2.133861 1.089213 2.457716 4.305272 13 C 1.486922 1.473207 2.468663 3.963151 3.498558 14 C 2.486347 2.442387 3.675272 5.305957 4.657980 15 H 2.775375 3.453685 4.601682 6.005261 4.926380 16 C 1.343741 3.779070 4.215494 4.571761 2.635379 17 H 2.137803 4.662393 4.874773 4.762868 2.434454 18 H 2.143474 4.221580 4.919077 5.561024 3.716153 19 H 3.487796 2.705870 4.047798 5.940278 5.614851 11 12 13 14 15 11 H 0.000000 12 H 2.492856 0.000000 13 C 2.187495 3.470211 0.000000 14 C 2.638797 4.573570 1.344280 0.000000 15 H 3.718767 5.561549 2.143775 1.080300 0.000000 16 C 4.657053 5.302404 2.485609 2.941879 2.705549 17 H 5.612385 5.933658 3.486596 4.022588 3.728968 18 H 4.926128 6.002879 2.773819 2.703113 2.091667 19 H 2.442371 4.768934 2.139498 1.080318 1.796615 16 17 18 19 16 C 0.000000 17 H 1.080755 0.000000 18 H 1.080781 1.799626 0.000000 19 H 4.022026 5.102701 3.725137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534323 0.5857086 0.5299686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6676589599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125471543725E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000664686 0.000069036 -0.000498918 2 8 -0.000170112 -0.000261440 -0.000130294 3 8 0.000591283 0.000097196 -0.000161324 4 6 -0.000058890 -0.000061888 -0.000013915 5 6 -0.000178328 -0.000045031 0.000063610 6 6 -0.000194873 0.000026429 0.000129682 7 6 0.000004190 0.000017057 0.000022350 8 6 0.000033435 -0.000039409 -0.000053754 9 1 -0.000002091 -0.000009111 -0.000004036 10 1 -0.000020883 -0.000008276 0.000007820 11 1 0.000006424 0.000005910 0.000000359 12 1 0.000014883 -0.000000529 -0.000008747 13 6 -0.000125263 0.000037762 0.000134340 14 6 -0.000187815 0.000092312 0.000242630 15 1 -0.000025326 0.000008352 0.000026131 16 6 -0.000283350 0.000052331 0.000185613 17 1 -0.000028536 0.000001528 0.000016741 18 1 -0.000027527 0.000007980 0.000019197 19 1 -0.000011910 0.000009792 0.000022517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664686 RMS 0.000165585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016398179 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.61460 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.223251 -0.127832 -0.823890 2 8 0 3.215777 -0.919677 -0.212598 3 8 0 1.881997 1.238835 -0.844017 4 6 0 -3.130236 0.215743 -0.615500 5 6 0 -2.386893 1.176321 -0.033538 6 6 0 -1.150302 0.870970 0.705980 7 6 0 -1.620217 -1.544811 0.139589 8 6 0 -2.732537 -1.184254 -0.529095 9 1 0 -4.042415 0.444115 -1.163707 10 1 0 -2.668872 2.228275 -0.090587 11 1 0 -1.314333 -2.588135 0.215542 12 1 0 -3.370396 -1.915764 -1.023439 13 6 0 -0.761605 -0.559752 0.819920 14 6 0 0.321625 -0.967182 1.503648 15 1 0 0.972708 -0.303141 2.053353 16 6 0 -0.419250 1.867059 1.234098 17 1 0 -0.685306 2.910766 1.145451 18 1 0 0.504489 1.716010 1.774437 19 1 0 0.614883 -2.002956 1.594400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409186 0.000000 3 O 1.408771 2.614734 0.000000 4 C 5.368547 6.459365 5.120686 0.000000 5 C 4.855810 5.984578 4.345596 1.346829 0.000000 6 C 3.836530 4.807582 3.425296 2.468962 1.472849 7 C 4.208132 4.888933 4.580576 2.439235 2.832371 8 C 5.075704 5.962601 5.221539 1.457952 2.436670 9 H 6.300886 7.446199 5.986020 1.088464 2.134048 10 H 5.479219 6.674847 4.717739 2.130416 1.090584 11 H 4.432607 4.846539 5.097538 3.442364 3.922188 12 H 5.875832 6.710240 6.129545 2.183441 3.392370 13 C 3.434826 4.124949 3.604475 2.876149 2.526638 14 C 3.120597 3.365096 3.579498 4.219650 3.780690 15 H 3.142152 3.247462 3.405767 4.922009 4.222658 16 C 3.898425 4.803358 3.163695 3.673867 2.440418 17 H 4.644468 5.633386 3.652996 4.042497 2.700687 18 H 3.620111 4.271562 2.996920 4.601502 3.452554 19 H 3.457031 3.347145 4.249784 4.881824 4.665688 6 7 8 9 10 6 C 0.000000 7 C 2.525395 0.000000 8 C 2.872773 1.346995 0.000000 9 H 3.470195 3.394326 2.184055 0.000000 10 H 2.186973 3.922860 3.441176 2.494280 0.000000 11 H 3.497548 1.089890 2.129946 4.305729 5.012614 12 H 3.960505 2.133861 1.089195 2.457705 4.305277 13 C 1.486954 1.473229 2.468687 3.963109 3.498540 14 C 2.486291 2.442348 3.675197 5.305788 4.657854 15 H 2.775089 3.453622 4.601548 6.004942 4.926018 16 C 1.343703 3.779038 4.215526 4.571822 2.635539 17 H 2.137785 4.662401 4.874879 4.763062 2.434773 18 H 2.143367 4.221381 4.918956 5.561002 3.716308 19 H 3.487781 2.705928 4.047805 5.940180 5.614761 11 12 13 14 15 11 H 0.000000 12 H 2.492900 0.000000 13 C 2.187491 3.470234 0.000000 14 C 2.638762 4.573510 1.344199 0.000000 15 H 3.718778 5.561453 2.143607 1.080294 0.000000 16 C 4.656972 5.302404 2.485591 2.941849 2.705272 17 H 5.612336 5.933733 3.486587 4.022523 3.728605 18 H 4.925843 6.002718 2.773660 2.703014 2.091409 19 H 2.442449 4.768976 2.139481 1.080308 1.796678 16 17 18 19 16 C 0.000000 17 H 1.080725 0.000000 18 H 1.080776 1.799632 0.000000 19 H 4.021973 5.102618 3.724958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448277 0.5827332 0.5279414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3573093533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126244687438E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000634010 0.000073119 -0.000475299 2 8 -0.000177611 -0.000237038 -0.000131945 3 8 0.000558667 0.000093683 -0.000137540 4 6 -0.000053143 -0.000058352 -0.000013737 5 6 -0.000164155 -0.000043888 0.000056916 6 6 -0.000180543 0.000021817 0.000118885 7 6 0.000001870 0.000014523 0.000024662 8 6 0.000031463 -0.000037794 -0.000048523 9 1 -0.000001657 -0.000008506 -0.000003825 10 1 -0.000019149 -0.000007876 0.000006949 11 1 0.000005731 0.000005440 0.000000814 12 1 0.000014147 -0.000000279 -0.000007847 13 6 -0.000118911 0.000031150 0.000130829 14 6 -0.000185148 0.000082488 0.000236522 15 1 -0.000025031 0.000007126 0.000025392 16 6 -0.000257564 0.000046908 0.000164203 17 1 -0.000025717 0.000001505 0.000014349 18 1 -0.000025080 0.000007247 0.000016963 19 1 -0.000012179 0.000008725 0.000022231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634010 RMS 0.000156666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018044956 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.88381 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232448 -0.125926 -0.832183 2 8 0 3.212168 -0.929198 -0.215552 3 8 0 1.899552 1.242635 -0.848299 4 6 0 -3.132775 0.213049 -0.616326 5 6 0 -2.393635 1.174815 -0.030998 6 6 0 -1.157876 0.871828 0.710957 7 6 0 -1.620258 -1.544517 0.140600 8 6 0 -2.731323 -1.185980 -0.531218 9 1 0 -4.044281 0.439688 -1.166379 10 1 0 -2.678535 2.226025 -0.086974 11 1 0 -1.311622 -2.587093 0.215789 12 1 0 -3.365400 -1.918389 -1.029044 13 6 0 -0.766734 -0.558204 0.825545 14 6 0 0.313809 -0.963946 1.514361 15 1 0 0.961838 -0.298634 2.066126 16 6 0 -0.429938 1.869159 1.240942 17 1 0 -0.698053 2.912327 1.152516 18 1 0 0.492948 1.719640 1.783149 19 1 0 0.608854 -1.999146 1.605765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409018 0.000000 3 O 1.408559 2.615375 0.000000 4 C 5.380252 6.459384 5.141807 0.000000 5 C 4.871803 5.990488 4.370817 1.346822 0.000000 6 C 3.856304 4.816574 3.452049 2.468987 1.472888 7 C 4.219247 4.884444 4.597304 2.439197 2.832371 8 C 5.084615 5.957404 5.238675 1.457974 2.436721 9 H 6.311016 7.445399 6.006251 1.088470 2.134042 10 H 5.495886 6.683737 4.744002 2.130404 1.090570 11 H 4.440273 4.837287 5.109868 3.442355 3.922194 12 H 5.881121 6.701094 6.143653 2.183455 3.392393 13 C 3.453986 4.129549 3.626825 2.876103 2.526624 14 C 3.144793 3.375543 3.600798 4.219489 3.780567 15 H 3.169301 3.266136 3.427636 4.921709 4.222343 16 C 3.920013 4.818413 3.191235 3.673891 2.440502 17 H 4.664530 5.649668 3.679495 4.042620 2.700861 18 H 3.643067 4.290140 3.021687 4.601430 3.452582 19 H 3.476866 3.352495 4.265850 4.881729 4.665614 6 7 8 9 10 6 C 0.000000 7 C 2.525436 0.000000 8 C 2.872857 1.346980 0.000000 9 H 3.470226 3.394282 2.184052 0.000000 10 H 2.186995 3.922847 3.441209 2.494269 0.000000 11 H 3.497565 1.089896 2.129950 4.305718 5.012606 12 H 3.960565 2.133863 1.089177 2.457695 4.305281 13 C 1.486981 1.473250 2.468707 3.963062 3.498515 14 C 2.486238 2.442314 3.675122 5.305610 4.657716 15 H 2.774824 3.453562 4.601415 6.004618 4.925653 16 C 1.343669 3.778994 4.215542 4.571877 2.635698 17 H 2.137768 4.662392 4.874963 4.763240 2.435088 18 H 2.143269 4.221176 4.918825 5.560974 3.716462 19 H 3.487764 2.705981 4.047803 5.940063 5.614655 11 12 13 14 15 11 H 0.000000 12 H 2.492945 0.000000 13 C 2.187487 3.470254 0.000000 14 C 2.638735 4.573450 1.344124 0.000000 15 H 3.718793 5.561355 2.143451 1.080290 0.000000 16 C 4.656875 5.302385 2.485574 2.941836 2.705049 17 H 5.612268 5.933781 3.486576 4.022474 3.728296 18 H 4.925550 6.002544 2.773514 2.702956 2.091258 19 H 2.442528 4.769007 2.139462 1.080298 1.796739 16 17 18 19 16 C 0.000000 17 H 1.080697 0.000000 18 H 1.080769 1.799634 0.000000 19 H 4.021935 5.102549 3.724817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362574 0.5798004 0.5259350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0509496672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000470 0.000067 0.000387 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126973351830E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000605808 0.000077132 -0.000452520 2 8 -0.000184519 -0.000214283 -0.000134159 3 8 0.000528892 0.000090286 -0.000116102 4 6 -0.000047988 -0.000055182 -0.000013506 5 6 -0.000151172 -0.000042797 0.000050924 6 6 -0.000167255 0.000017488 0.000108858 7 6 -0.000000302 0.000012097 0.000026723 8 6 0.000029660 -0.000036405 -0.000043802 9 1 -0.000001284 -0.000007953 -0.000003623 10 1 -0.000017566 -0.000007488 0.000006177 11 1 0.000005098 0.000004983 0.000001216 12 1 0.000013475 -0.000000063 -0.000007039 13 6 -0.000112914 0.000024905 0.000127830 14 6 -0.000183311 0.000073458 0.000231072 15 1 -0.000024825 0.000005987 0.000024678 16 6 -0.000233446 0.000042029 0.000144226 17 1 -0.000023086 0.000001490 0.000012136 18 1 -0.000022763 0.000006584 0.000014901 19 1 -0.000012501 0.000007733 0.000022011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605808 RMS 0.000148580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019816817 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.15301 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.241676 -0.123809 -0.840605 2 8 0 3.208193 -0.938633 -0.218683 3 8 0 1.917130 1.246599 -0.852128 4 6 0 -3.135218 0.210341 -0.617179 5 6 0 -2.400198 1.173257 -0.028577 6 6 0 -1.165284 0.872570 0.715789 7 6 0 -1.620395 -1.544317 0.141760 8 6 0 -2.730129 -1.187734 -0.533263 9 1 0 -4.046033 0.435290 -1.169076 10 1 0 -2.687926 2.223735 -0.083559 11 1 0 -1.309095 -2.586157 0.216261 12 1 0 -3.360448 -1.920999 -1.034548 13 6 0 -0.771956 -0.556808 0.831324 14 6 0 0.305672 -0.960952 1.525488 15 1 0 0.950564 -0.294428 2.079455 16 6 0 -0.440190 1.871135 1.247270 17 1 0 -0.710155 2.913793 1.158791 18 1 0 0.481881 1.723115 1.791257 19 1 0 0.602340 -1.995607 1.617692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408858 0.000000 3 O 1.408361 2.615977 0.000000 4 C 5.391898 6.458931 5.162872 0.000000 5 C 4.887613 5.995854 4.395785 1.346816 0.000000 6 C 3.875888 4.825038 3.478438 2.469006 1.472924 7 C 4.230659 4.879757 4.614229 2.439160 2.832370 8 C 5.093646 5.951863 5.255916 1.457996 2.436768 9 H 6.321058 7.444105 6.026441 1.088475 2.134036 10 H 5.512264 6.692013 4.769908 2.130394 1.090557 11 H 4.448382 4.827981 5.122499 3.442346 3.922199 12 H 5.886535 6.691615 6.157903 2.183468 3.392415 13 C 3.473444 4.133992 3.649311 2.876053 2.526604 14 C 3.169751 3.386335 3.622587 4.219321 3.780436 15 H 3.197316 3.285320 3.450100 4.921406 4.222026 16 C 3.940993 4.832651 3.217837 3.673905 2.440583 17 H 4.683793 5.664986 3.704856 4.042728 2.701028 18 H 3.665338 4.307846 3.045404 4.601353 3.452610 19 H 3.497752 3.358561 4.282590 4.881618 4.665526 6 7 8 9 10 6 C 0.000000 7 C 2.525467 0.000000 8 C 2.872929 1.346966 0.000000 9 H 3.470252 3.394239 2.184049 0.000000 10 H 2.187016 3.922832 3.441240 2.494262 0.000000 11 H 3.497572 1.089903 2.129955 4.305709 5.012597 12 H 3.960613 2.133864 1.089159 2.457686 4.305286 13 C 1.487003 1.473269 2.468725 3.963008 3.498481 14 C 2.486188 2.442284 3.675047 5.305422 4.657563 15 H 2.774578 3.453508 4.601281 6.004284 4.925280 16 C 1.343638 3.778935 4.215542 4.571923 2.635858 17 H 2.137752 4.662364 4.875024 4.763405 2.435403 18 H 2.143178 4.220962 4.918683 5.560942 3.716615 19 H 3.487745 2.706028 4.047791 5.939925 5.614530 11 12 13 14 15 11 H 0.000000 12 H 2.492992 0.000000 13 C 2.187482 3.470271 0.000000 14 C 2.638719 4.573391 1.344053 0.000000 15 H 3.718814 5.561257 2.143304 1.080287 0.000000 16 C 4.656762 5.302346 2.485556 2.941842 2.704884 17 H 5.612178 5.933802 3.486564 4.022440 3.728042 18 H 4.925245 6.002352 2.773379 2.702943 2.091220 19 H 2.442610 4.769029 2.139441 1.080289 1.796801 16 17 18 19 16 C 0.000000 17 H 1.080669 0.000000 18 H 1.080763 1.799633 0.000000 19 H 4.021912 5.102494 3.724718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277294 0.5769132 0.5239517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7488170222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000057 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127661855653E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000579435 0.000080934 -0.000430108 2 8 -0.000190782 -0.000193131 -0.000136810 3 8 0.000501866 0.000086891 -0.000096943 4 6 -0.000043401 -0.000052357 -0.000013206 5 6 -0.000139303 -0.000041751 0.000045569 6 6 -0.000154930 0.000013492 0.000099581 7 6 -0.000002270 0.000009802 0.000028529 8 6 0.000028013 -0.000035222 -0.000039506 9 1 -0.000000972 -0.000007456 -0.000003424 10 1 -0.000016126 -0.000007117 0.000005495 11 1 0.000004522 0.000004546 0.000001567 12 1 0.000012855 0.000000117 -0.000006310 13 6 -0.000107150 0.000019096 0.000125158 14 6 -0.000181942 0.000065291 0.000225844 15 1 -0.000024669 0.000004941 0.000023946 16 6 -0.000211059 0.000037641 0.000125704 17 1 -0.000020653 0.000001463 0.000010106 18 1 -0.000020591 0.000005984 0.000013006 19 1 -0.000012844 0.000006834 0.000021804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579435 RMS 0.000141204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021698347 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.42221 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.250917 -0.121477 -0.849126 2 8 0 3.203848 -0.947977 -0.222011 3 8 0 1.934729 1.250728 -0.855508 4 6 0 -3.137567 0.207618 -0.618051 5 6 0 -2.406576 1.171648 -0.026275 6 6 0 -1.172513 0.873198 0.720466 7 6 0 -1.620629 -1.544216 0.143066 8 6 0 -2.728957 -1.189518 -0.535225 9 1 0 -4.047678 0.430921 -1.171784 10 1 0 -2.697038 2.221406 -0.080338 11 1 0 -1.306752 -2.585333 0.216955 12 1 0 -3.355543 -1.923596 -1.039949 13 6 0 -0.777267 -0.555569 0.837248 14 6 0 0.297213 -0.958204 1.537019 15 1 0 0.938892 -0.290527 2.093320 16 6 0 -0.449983 1.872988 1.253059 17 1 0 -0.721582 2.915166 1.164255 18 1 0 0.471322 1.726433 1.798726 19 1 0 0.595336 -1.992346 1.630179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408706 0.000000 3 O 1.408178 2.616541 0.000000 4 C 5.403468 6.458003 5.183884 0.000000 5 C 4.903213 6.000665 4.420499 1.346811 0.000000 6 C 3.895238 4.832958 3.504451 2.469020 1.472957 7 C 4.242346 4.874871 4.631353 2.439124 2.832368 8 C 5.102783 5.945976 5.273267 1.458016 2.436814 9 H 6.331000 7.442316 6.046595 1.088479 2.134030 10 H 5.528328 6.699666 4.795453 2.130385 1.090543 11 H 4.456919 4.818625 5.135440 3.442338 3.922203 12 H 5.892066 6.681802 6.172304 2.183480 3.392434 13 C 3.493164 4.138272 3.671928 2.875998 2.526578 14 C 3.195428 3.397472 3.644863 4.219145 3.780295 15 H 3.226139 3.305000 3.473146 4.921097 4.221705 16 C 3.961305 4.846046 3.243473 3.673911 2.440662 17 H 4.702197 5.679314 3.729046 4.042822 2.701189 18 H 3.686849 4.324644 3.068031 4.601270 3.452638 19 H 3.519666 3.365361 4.300017 4.881490 4.665423 6 7 8 9 10 6 C 0.000000 7 C 2.525488 0.000000 8 C 2.872990 1.346953 0.000000 9 H 3.470273 3.394196 2.184045 0.000000 10 H 2.187037 3.922815 3.441270 2.494257 0.000000 11 H 3.497567 1.089909 2.129963 4.305701 5.012586 12 H 3.960648 2.133866 1.089141 2.457678 4.305290 13 C 1.487021 1.473286 2.468738 3.962948 3.498439 14 C 2.486139 2.442260 3.674971 5.305220 4.657393 15 H 2.774350 3.453458 4.601147 6.003938 4.924894 16 C 1.343610 3.778860 4.215522 4.571962 2.636020 17 H 2.137738 4.662317 4.875061 4.763557 2.435722 18 H 2.143094 4.220737 4.918525 5.560903 3.716771 19 H 3.487723 2.706071 4.047769 5.939764 5.614383 11 12 13 14 15 11 H 0.000000 12 H 2.493040 0.000000 13 C 2.187478 3.470284 0.000000 14 C 2.638716 4.573333 1.343988 0.000000 15 H 3.718844 5.561157 2.143168 1.080285 0.000000 16 C 4.656629 5.302285 2.485539 2.941868 2.704775 17 H 5.612067 5.933792 3.486551 4.022424 3.727841 18 H 4.924924 6.002140 2.773256 2.702976 2.091300 19 H 2.442698 4.769041 2.139417 1.080280 1.796864 16 17 18 19 16 C 0.000000 17 H 1.080642 0.000000 18 H 1.080756 1.799627 0.000000 19 H 4.021905 5.102454 3.724662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192561 0.5740751 0.5219937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4511692453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000461 0.000045 0.000383 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128313935546E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000554223 0.000084382 -0.000407619 2 8 -0.000196348 -0.000173489 -0.000139776 3 8 0.000477452 0.000083366 -0.000079926 4 6 -0.000039339 -0.000049861 -0.000012823 5 6 -0.000128478 -0.000040741 0.000040781 6 6 -0.000143467 0.000009883 0.000091009 7 6 -0.000003996 0.000007662 0.000030066 8 6 0.000026496 -0.000034227 -0.000035542 9 1 -0.000000717 -0.000007010 -0.000003227 10 1 -0.000014818 -0.000006764 0.000004891 11 1 0.000004004 0.000004134 0.000001873 12 1 0.000012277 0.000000262 -0.000005642 13 6 -0.000101514 0.000013801 0.000122627 14 6 -0.000180659 0.000058024 0.000220424 15 1 -0.000024520 0.000003995 0.000023158 16 6 -0.000190433 0.000033688 0.000108634 17 1 -0.000018418 0.000001408 0.000008256 18 1 -0.000018575 0.000005444 0.000011274 19 1 -0.000013170 0.000006044 0.000021562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554223 RMS 0.000134403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023676793 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.69142 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.260150 -0.118932 -0.857707 2 8 0 3.199133 -0.957227 -0.225552 3 8 0 1.952362 1.255023 -0.858452 4 6 0 -3.139826 0.204878 -0.618935 5 6 0 -2.412770 1.169986 -0.024088 6 6 0 -1.179556 0.873712 0.724978 7 6 0 -1.620956 -1.544216 0.144515 8 6 0 -2.727810 -1.191336 -0.537101 9 1 0 -4.049225 0.426576 -1.174488 10 1 0 -2.705875 2.219038 -0.077306 11 1 0 -1.304588 -2.584623 0.217865 12 1 0 -3.350691 -1.926187 -1.045235 13 6 0 -0.782658 -0.554485 0.843303 14 6 0 0.288449 -0.955696 1.548923 15 1 0 0.926841 -0.286921 2.107677 16 6 0 -0.459302 1.874721 1.258300 17 1 0 -0.732323 2.916450 1.168905 18 1 0 0.461288 1.729598 1.805538 19 1 0 0.587851 -1.989360 1.643200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408563 0.000000 3 O 1.408008 2.617069 0.000000 4 C 5.414943 6.456597 5.204858 0.000000 5 C 4.918578 6.004921 4.444971 1.346806 0.000000 6 C 3.914309 4.840327 3.530094 2.469028 1.472988 7 C 4.254277 4.869781 4.648687 2.439089 2.832365 8 C 5.112004 5.939741 5.290742 1.458036 2.436858 9 H 6.340831 7.440032 6.066733 1.088483 2.134026 10 H 5.544054 6.706695 4.820653 2.130379 1.090529 11 H 4.465854 4.809214 5.148696 3.442332 3.922206 12 H 5.897701 6.671654 6.186870 2.183492 3.392452 13 C 3.513093 4.142380 3.694676 2.875937 2.526546 14 C 3.221746 3.408936 3.667607 4.218958 3.780141 15 H 3.255678 3.325144 3.496743 4.920779 4.221374 16 C 3.980899 4.858590 3.268148 3.673907 2.440738 17 H 4.719702 5.692647 3.752073 4.042903 2.701345 18 H 3.707538 4.340524 3.089558 4.601181 3.452666 19 H 3.542545 3.372881 4.318122 4.881343 4.665302 6 7 8 9 10 6 C 0.000000 7 C 2.525499 0.000000 8 C 2.873040 1.346942 0.000000 9 H 3.470288 3.394154 2.184042 0.000000 10 H 2.187056 3.922797 3.441300 2.494257 0.000000 11 H 3.497553 1.089915 2.129973 4.305694 5.012573 12 H 3.960671 2.133868 1.089122 2.457672 4.305295 13 C 1.487036 1.473301 2.468747 3.962881 3.498388 14 C 2.486092 2.442242 3.674893 5.305003 4.657202 15 H 2.774137 3.453414 4.601010 6.003576 4.924491 16 C 1.343584 3.778768 4.215483 4.571993 2.636188 17 H 2.137725 4.662251 4.875072 4.763696 2.436049 18 H 2.143017 4.220497 4.918350 5.560859 3.716931 19 H 3.487698 2.706111 4.047736 5.939578 5.614213 11 12 13 14 15 11 H 0.000000 12 H 2.493090 0.000000 13 C 2.187474 3.470294 0.000000 14 C 2.638727 4.573275 1.343927 0.000000 15 H 3.718884 5.561055 2.143040 1.080283 0.000000 16 C 4.656475 5.302198 2.485523 2.941913 2.704724 17 H 5.611930 5.933751 3.486537 4.022425 3.727694 18 H 4.924584 6.001905 2.773145 2.703059 2.091501 19 H 2.442794 4.769045 2.139391 1.080273 1.796928 16 17 18 19 16 C 0.000000 17 H 1.080616 0.000000 18 H 1.080749 1.799618 0.000000 19 H 4.021915 5.102429 3.724650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108535 0.5712892 0.5200622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1582640271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000456 0.000034 0.000380 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128932660825E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000529542 0.000087337 -0.000384644 2 8 -0.000201161 -0.000155264 -0.000142940 3 8 0.000455447 0.000079604 -0.000064869 4 6 -0.000035771 -0.000047679 -0.000012333 5 6 -0.000118600 -0.000039754 0.000036480 6 6 -0.000132778 0.000006700 0.000083078 7 6 -0.000005458 0.000005689 0.000031323 8 6 0.000025090 -0.000033388 -0.000031826 9 1 -0.000000512 -0.000006617 -0.000003027 10 1 -0.000013630 -0.000006433 0.000004352 11 1 0.000003545 0.000003751 0.000002133 12 1 0.000011727 0.000000369 -0.000005021 13 6 -0.000095916 0.000009082 0.000120041 14 6 -0.000179081 0.000051677 0.000214446 15 1 -0.000024337 0.000003153 0.000022289 16 6 -0.000171565 0.000030128 0.000092995 17 1 -0.000016382 0.000001316 0.000006587 18 1 -0.000016720 0.000004957 0.000009695 19 1 -0.000013440 0.000005372 0.000021241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529542 RMS 0.000128036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025742513 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.96062 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.269347 -0.116177 -0.866306 2 8 0 3.194045 -0.966389 -0.229328 3 8 0 1.970055 1.259483 -0.860975 4 6 0 -3.142001 0.202115 -0.619824 5 6 0 -2.418784 1.168272 -0.022016 6 6 0 -1.186408 0.874116 0.729317 7 6 0 -1.621370 -1.544318 0.146102 8 6 0 -2.726689 -1.193195 -0.538885 9 1 0 -4.050685 0.422245 -1.177173 10 1 0 -2.714446 2.216630 -0.074458 11 1 0 -1.302592 -2.584028 0.218987 12 1 0 -3.345895 -1.928782 -1.050394 13 6 0 -0.788116 -0.553552 0.849470 14 6 0 0.279406 -0.953415 1.561154 15 1 0 0.914446 -0.283591 2.122464 16 6 0 -0.468150 1.876339 1.262990 17 1 0 -0.742387 2.917649 1.172752 18 1 0 0.451782 1.732617 1.811689 19 1 0 0.579918 -1.986633 1.656707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408427 0.000000 3 O 1.407851 2.617563 0.000000 4 C 5.426302 6.454717 5.225830 0.000000 5 C 4.933681 6.008627 4.469237 1.346802 0.000000 6 C 3.933057 4.847146 3.555390 2.469031 1.473017 7 C 4.266408 4.864481 4.666245 2.439055 2.832362 8 C 5.121284 5.933157 5.308368 1.458055 2.436900 9 H 6.350539 7.437260 6.086893 1.088486 2.134021 10 H 5.559425 6.713111 4.845543 2.130375 1.090514 11 H 4.475142 4.799738 5.162278 3.442328 3.922208 12 H 5.903421 6.661169 6.201632 2.183503 3.392468 13 C 3.533166 4.146305 3.717556 2.875871 2.526508 14 C 3.248599 3.420689 3.690788 4.218760 3.779974 15 H 3.285807 3.345700 3.520837 4.920448 4.221032 16 C 3.999739 4.870296 3.291896 3.673893 2.440814 17 H 4.736286 5.705004 3.773977 4.042970 2.701499 18 H 3.727364 4.355501 3.110007 4.601083 3.452695 19 H 3.566283 3.381078 4.336874 4.881177 4.665163 6 7 8 9 10 6 C 0.000000 7 C 2.525502 0.000000 8 C 2.873078 1.346931 0.000000 9 H 3.470299 3.394112 2.184038 0.000000 10 H 2.187075 3.922778 3.441329 2.494260 0.000000 11 H 3.497527 1.089921 2.129986 4.305689 5.012559 12 H 3.960681 2.133870 1.089104 2.457667 4.305301 13 C 1.487047 1.473316 2.468753 3.962805 3.498327 14 C 2.486047 2.442230 3.674815 5.304768 4.656990 15 H 2.773937 3.453375 4.600871 6.003193 4.924065 16 C 1.343559 3.778657 4.215422 4.572018 2.636363 17 H 2.137713 4.662164 4.875058 4.763825 2.436386 18 H 2.142946 4.220242 4.918155 5.560808 3.717098 19 H 3.487670 2.706149 4.047693 5.939365 5.614016 11 12 13 14 15 11 H 0.000000 12 H 2.493143 0.000000 13 C 2.187471 3.470300 0.000000 14 C 2.638755 4.573219 1.343870 0.000000 15 H 3.718937 5.560952 2.142920 1.080282 0.000000 16 C 4.656297 5.302085 2.485507 2.941980 2.704729 17 H 5.611769 5.933678 3.486522 4.022443 3.727597 18 H 4.924220 6.001642 2.773045 2.703192 2.091825 19 H 2.442901 4.769041 2.139362 1.080268 1.796995 16 17 18 19 16 C 0.000000 17 H 1.080591 0.000000 18 H 1.080741 1.799606 0.000000 19 H 4.021941 5.102419 3.724682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025409 0.5685586 0.5181580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8703414473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000450 0.000024 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129520402659E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000504848 0.000089695 -0.000360855 2 8 -0.000205193 -0.000138316 -0.000146207 3 8 0.000435620 0.000075461 -0.000051545 4 6 -0.000032650 -0.000045782 -0.000011728 5 6 -0.000109581 -0.000038780 0.000032599 6 6 -0.000122773 0.000003969 0.000075719 7 6 -0.000006625 0.000003896 0.000032296 8 6 0.000023758 -0.000032682 -0.000028287 9 1 -0.000000353 -0.000006273 -0.000002823 10 1 -0.000012551 -0.000006124 0.000003866 11 1 0.000003141 0.000003400 0.000002352 12 1 0.000011195 0.000000438 -0.000004432 13 6 -0.000090295 0.000004987 0.000117206 14 6 -0.000176860 0.000046240 0.000207624 15 1 -0.000024075 0.000002421 0.000021317 16 6 -0.000154413 0.000026924 0.000078734 17 1 -0.000014543 0.000001184 0.000005096 18 1 -0.000015028 0.000004522 0.000008260 19 1 -0.000013621 0.000004820 0.000020809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504848 RMS 0.000121970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902436 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 10.22982 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.278479 -0.113221 -0.874875 2 8 0 3.188581 -0.975474 -0.233359 3 8 0 1.987846 1.264107 -0.863091 4 6 0 -3.144103 0.199320 -0.620706 5 6 0 -2.424628 1.166502 -0.020056 6 6 0 -1.193071 0.874419 0.733478 7 6 0 -1.621861 -1.544520 0.147820 8 6 0 -2.725594 -1.195100 -0.540569 9 1 0 -4.052076 0.417912 -1.179822 10 1 0 -2.722766 2.214178 -0.071790 11 1 0 -1.300748 -2.583545 0.220312 12 1 0 -3.341160 -1.931393 -1.055407 13 6 0 -0.793624 -0.552758 0.855723 14 6 0 0.270122 -0.951337 1.573653 15 1 0 0.901752 -0.280505 2.137598 16 6 0 -0.476538 1.877851 1.267139 17 1 0 -0.751801 2.918772 1.175823 18 1 0 0.442792 1.735503 1.817186 19 1 0 0.571585 -1.984140 1.670635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408300 0.000000 3 O 1.407708 2.618025 0.000000 4 C 5.437525 6.452369 5.246848 0.000000 5 C 4.948497 6.011795 4.493346 1.346799 0.000000 6 C 3.951442 4.853427 3.580381 2.469028 1.473044 7 C 4.278689 4.858958 4.684049 2.439022 2.832359 8 C 5.130591 5.926219 5.326184 1.458074 2.436941 9 H 6.360112 7.434005 6.107129 1.088489 2.134018 10 H 5.574422 6.718929 4.870180 2.130373 1.090499 11 H 4.484729 4.790176 5.176199 3.442325 3.922211 12 H 5.909203 6.650343 6.216632 2.183514 3.392482 13 C 3.553305 4.150030 3.740574 2.875798 2.526463 14 C 3.275854 3.432677 3.714362 4.218549 3.779792 15 H 3.316376 3.366601 3.545358 4.920103 4.220676 16 C 4.017799 4.881194 3.314778 3.673870 2.440889 17 H 4.751940 5.716428 3.794832 4.043024 2.701652 18 H 3.746295 4.369610 3.129424 4.600978 3.452726 19 H 3.590744 3.389877 4.356223 4.880991 4.665005 6 7 8 9 10 6 C 0.000000 7 C 2.525495 0.000000 8 C 2.873105 1.346922 0.000000 9 H 3.470306 3.394071 2.184035 0.000000 10 H 2.187093 3.922759 3.441358 2.494268 0.000000 11 H 3.497491 1.089927 2.130001 4.305685 5.012545 12 H 3.960679 2.133873 1.089085 2.457664 4.305308 13 C 1.487056 1.473329 2.468753 3.962720 3.498257 14 C 2.486003 2.442226 3.674734 5.304513 4.656753 15 H 2.773750 3.453343 4.600729 6.002789 4.923614 16 C 1.343536 3.778527 4.215339 4.572035 2.636548 17 H 2.137702 4.662057 4.875018 4.763946 2.436738 18 H 2.142881 4.219969 4.917938 5.560750 3.717273 19 H 3.487640 2.706185 4.047641 5.939125 5.613793 11 12 13 14 15 11 H 0.000000 12 H 2.493200 0.000000 13 C 2.187468 3.470302 0.000000 14 C 2.638800 4.573164 1.343817 0.000000 15 H 3.719003 5.560847 2.142808 1.080281 0.000000 16 C 4.656095 5.301944 2.485491 2.942066 2.704789 17 H 5.611580 5.933571 3.486507 4.022479 3.727549 18 H 4.923831 6.001351 2.772954 2.703374 2.092271 19 H 2.443021 4.769032 2.139330 1.080263 1.797064 16 17 18 19 16 C 0.000000 17 H 1.080567 0.000000 18 H 1.080733 1.799590 0.000000 19 H 4.021983 5.102424 3.724757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943395 0.5658858 0.5162811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5876182997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000444 0.000014 0.000372 Rot= 1.000000 0.000043 0.000057 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130078869809E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.10D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000479717 0.000091395 -0.000336033 2 8 -0.000208429 -0.000122496 -0.000149493 3 8 0.000417717 0.000070792 -0.000039705 4 6 -0.000029938 -0.000044137 -0.000010996 5 6 -0.000101329 -0.000037814 0.000029060 6 6 -0.000113377 0.000001700 0.000068850 7 6 -0.000007491 0.000002288 0.000032976 8 6 0.000022474 -0.000032086 -0.000024866 9 1 -0.000000237 -0.000005975 -0.000002608 10 1 -0.000011569 -0.000005839 0.000003425 11 1 0.000002789 0.000003083 0.000002533 12 1 0.000010668 0.000000470 -0.000003863 13 6 -0.000084609 0.000001549 0.000113958 14 6 -0.000173704 0.000041679 0.000199766 15 1 -0.000023701 0.000001800 0.000020234 16 6 -0.000138905 0.000024055 0.000065786 17 1 -0.000012894 0.000001015 0.000003776 18 1 -0.000013497 0.000004135 0.000006958 19 1 -0.000013685 0.000004386 0.000020243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479717 RMS 0.000116094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174299 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.49903 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.287511 -0.110075 -0.883366 2 8 0 3.182737 -0.984500 -0.237669 3 8 0 2.005786 1.268895 -0.864814 4 6 0 -3.146142 0.196482 -0.621574 5 6 0 -2.430315 1.164676 -0.018207 6 6 0 -1.199551 0.874628 0.737454 7 6 0 -1.622418 -1.544820 0.149664 8 6 0 -2.724526 -1.197062 -0.542144 9 1 0 -4.053415 0.413558 -1.182418 10 1 0 -2.730857 2.211681 -0.069301 11 1 0 -1.299035 -2.583169 0.221836 12 1 0 -3.336490 -1.934037 -1.060251 13 6 0 -0.799164 -0.552090 0.862034 14 6 0 0.260647 -0.949432 1.586349 15 1 0 0.888819 -0.277624 2.152986 16 6 0 -0.484492 1.879270 1.270759 17 1 0 -0.760607 2.919827 1.178150 18 1 0 0.434297 1.738277 1.822045 19 1 0 0.562915 -1.981848 1.684904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408181 0.000000 3 O 1.407577 2.618456 0.000000 4 C 5.448587 6.449559 5.267978 0.000000 5 C 4.963001 6.014439 4.517367 1.346796 0.000000 6 C 3.969421 4.859184 3.605120 2.469019 1.473069 7 C 4.291059 4.853195 4.702130 2.438991 2.832357 8 C 5.139893 5.918923 5.344242 1.458092 2.436981 9 H 6.369535 7.430278 6.127511 1.088492 2.134015 10 H 5.589032 6.724174 4.894637 2.130374 1.090484 11 H 4.494550 4.780499 5.190477 3.442325 3.922213 12 H 5.915025 6.639171 6.231924 2.183525 3.392496 13 C 3.573425 4.153537 3.763740 2.875718 2.526413 14 C 3.303361 3.444835 3.738273 4.218323 3.779594 15 H 3.347214 3.387767 3.570217 4.919742 4.220303 16 C 4.035065 4.891329 3.336872 3.673838 2.440965 17 H 4.766674 5.726978 3.814735 4.043067 2.701806 18 H 3.764314 4.382906 3.147874 4.600863 3.452759 19 H 3.615768 3.399185 4.376102 4.880785 4.664829 6 7 8 9 10 6 C 0.000000 7 C 2.525479 0.000000 8 C 2.873120 1.346914 0.000000 9 H 3.470308 3.394030 2.184032 0.000000 10 H 2.187112 3.922739 3.441388 2.494281 0.000000 11 H 3.497445 1.089933 2.130019 4.305684 5.012530 12 H 3.960663 2.133876 1.089067 2.457663 4.305316 13 C 1.487062 1.473340 2.468749 3.962627 3.498178 14 C 2.485960 2.442229 3.674651 5.304239 4.656490 15 H 2.773573 3.453317 4.600582 6.002361 4.923134 16 C 1.343514 3.778376 4.215234 4.572047 2.636743 17 H 2.137691 4.661929 4.874953 4.764059 2.437107 18 H 2.142822 4.219676 4.917699 5.560687 3.717458 19 H 3.487608 2.706221 4.047579 5.938856 5.613542 11 12 13 14 15 11 H 0.000000 12 H 2.493259 0.000000 13 C 2.187466 3.470300 0.000000 14 C 2.638864 4.573110 1.343768 0.000000 15 H 3.719084 5.560740 2.142703 1.080280 0.000000 16 C 4.655866 5.301775 2.485475 2.942173 2.704902 17 H 5.611364 5.933432 3.486491 4.022530 3.727546 18 H 4.923414 6.001029 2.772873 2.703606 2.092837 19 H 2.443156 4.769017 2.139295 1.080261 1.797136 16 17 18 19 16 C 0.000000 17 H 1.080544 0.000000 18 H 1.080725 1.799571 0.000000 19 H 4.022041 5.102443 3.724874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862722 0.5632736 0.5144308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3102944399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130609206656E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000453869 0.000092433 -0.000310114 2 8 -0.000210868 -0.000107648 -0.000152719 3 8 0.000401474 0.000065439 -0.000029091 4 6 -0.000027598 -0.000042715 -0.000010136 5 6 -0.000093762 -0.000036840 0.000025807 6 6 -0.000104519 -0.000000109 0.000062388 7 6 -0.000008048 0.000000864 0.000033357 8 6 0.000021204 -0.000031579 -0.000021513 9 1 -0.000000159 -0.000005720 -0.000002383 10 1 -0.000010671 -0.000005577 0.000003017 11 1 0.000002488 0.000002802 0.000002675 12 1 0.000010137 0.000000466 -0.000003311 13 6 -0.000078846 -0.000001223 0.000110185 14 6 -0.000169403 0.000037939 0.000190782 15 1 -0.000023188 0.000001292 0.000019042 16 6 -0.000124951 0.000021505 0.000054083 17 1 -0.000011428 0.000000818 0.000002620 18 1 -0.000012120 0.000003793 0.000005777 19 1 -0.000013610 0.000004062 0.000019533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453869 RMS 0.000110330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032587558 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.76824 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.296409 -0.106749 -0.891729 2 8 0 3.176507 -0.993489 -0.242284 3 8 0 2.023936 1.273845 -0.866147 4 6 0 -3.148133 0.193588 -0.622415 5 6 0 -2.435863 1.162789 -0.016467 6 6 0 -1.205855 0.874756 0.741238 7 6 0 -1.623025 -1.545214 0.151627 8 6 0 -2.723489 -1.199090 -0.543596 9 1 0 -4.054725 0.409160 -1.184944 10 1 0 -2.738746 2.209131 -0.066988 11 1 0 -1.297430 -2.582895 0.223551 12 1 0 -3.331891 -1.936734 -1.064898 13 6 0 -0.804715 -0.551530 0.868372 14 6 0 0.251035 -0.947665 1.599166 15 1 0 0.875711 -0.274901 2.168525 16 6 0 -0.492039 1.880611 1.273870 17 1 0 -0.768858 2.920825 1.179774 18 1 0 0.426266 1.740961 1.826285 19 1 0 0.553981 -1.979717 1.699425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408069 0.000000 3 O 1.407458 2.618860 0.000000 4 C 5.459467 6.446295 5.289296 0.000000 5 C 4.977169 6.016579 4.541376 1.346793 0.000000 6 C 3.986953 4.864437 3.629671 2.469004 1.473092 7 C 4.303457 4.847172 4.720518 2.438961 2.832356 8 C 5.149154 5.911261 5.362601 1.458111 2.437020 9 H 6.378797 7.426086 6.148124 1.088494 2.134012 10 H 5.603239 6.728872 4.918999 2.130377 1.090468 11 H 4.504534 4.770673 5.205128 3.442328 3.922217 12 H 5.920861 6.627642 6.247576 2.183536 3.392509 13 C 3.593433 4.156803 3.787060 2.875631 2.526356 14 C 3.330954 3.457083 3.762454 4.218083 3.779379 15 H 3.378137 3.409110 3.595312 4.919364 4.219913 16 C 4.051526 4.900755 3.358269 3.673795 2.441042 17 H 4.780501 5.736724 3.833801 4.043100 2.701960 18 H 3.781411 4.395454 3.165428 4.600741 3.452796 19 H 3.641174 3.408888 4.396430 4.880558 4.664633 6 7 8 9 10 6 C 0.000000 7 C 2.525456 0.000000 8 C 2.873125 1.346906 0.000000 9 H 3.470305 3.393989 2.184030 0.000000 10 H 2.187131 3.922720 3.441418 2.494298 0.000000 11 H 3.497389 1.089939 2.130041 4.305685 5.012516 12 H 3.960635 2.133880 1.089049 2.457665 4.305327 13 C 1.487067 1.473351 2.468741 3.962524 3.498089 14 C 2.485917 2.442240 3.674566 5.303943 4.656202 15 H 2.773405 3.453297 4.600431 6.001907 4.922624 16 C 1.343493 3.778206 4.215105 4.572052 2.636952 17 H 2.137681 4.661780 4.874863 4.764166 2.437495 18 H 2.142768 4.219362 4.917437 5.560618 3.717656 19 H 3.487573 2.706258 4.047509 5.938560 5.613262 11 12 13 14 15 11 H 0.000000 12 H 2.493323 0.000000 13 C 2.187465 3.470294 0.000000 14 C 2.638946 4.573057 1.343723 0.000000 15 H 3.719180 5.560632 2.142604 1.080278 0.000000 16 C 4.655610 5.301576 2.485459 2.942299 2.705066 17 H 5.611121 5.933260 3.486475 4.022597 3.727586 18 H 4.922967 6.000676 2.772801 2.703885 2.093520 19 H 2.443307 4.768997 2.139258 1.080260 1.797210 16 17 18 19 16 C 0.000000 17 H 1.080522 0.000000 18 H 1.080717 1.799549 0.000000 19 H 4.022113 5.102476 3.725030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783632 0.5607245 0.5126064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0385707209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000431 -0.000004 0.000359 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131112137626E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000427196 0.000092865 -0.000283178 2 8 -0.000212532 -0.000093609 -0.000155823 3 8 0.000386631 0.000059230 -0.000019447 4 6 -0.000025602 -0.000041495 -0.000009145 5 6 -0.000086797 -0.000035848 0.000022794 6 6 -0.000096159 -0.000001480 0.000056261 7 6 -0.000008294 -0.000000377 0.000033450 8 6 0.000019926 -0.000031131 -0.000018217 9 1 -0.000000115 -0.000005503 -0.000002147 10 1 -0.000009849 -0.000005337 0.000002639 11 1 0.000002233 0.000002556 0.000002781 12 1 0.000009594 0.000000424 -0.000002771 13 6 -0.000073020 -0.000003342 0.000105815 14 6 -0.000163840 0.000034952 0.000180691 15 1 -0.000022520 0.000000891 0.000017750 16 6 -0.000112443 0.000019270 0.000043538 17 1 -0.000010134 0.000000604 0.000001615 18 1 -0.000010889 0.000003495 0.000004710 19 1 -0.000013387 0.000003836 0.000018682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427196 RMS 0.000104635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035185688 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.03745 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.305134 -0.103255 -0.899917 2 8 0 3.169880 -1.002467 -0.247233 3 8 0 2.042361 1.278956 -0.867088 4 6 0 -3.150092 0.190624 -0.623218 5 6 0 -2.441289 1.160838 -0.014836 6 6 0 -1.211993 0.874812 0.744825 7 6 0 -1.623668 -1.545698 0.153702 8 6 0 -2.722483 -1.201196 -0.544912 9 1 0 -4.056029 0.404690 -1.187379 10 1 0 -2.746460 2.206522 -0.064855 11 1 0 -1.295905 -2.582714 0.225452 12 1 0 -3.327370 -1.939505 -1.069317 13 6 0 -0.810252 -0.551061 0.874703 14 6 0 0.241348 -0.945996 1.612022 15 1 0 0.862503 -0.272285 2.184105 16 6 0 -0.499217 1.881890 1.276486 17 1 0 -0.776614 2.921778 1.180734 18 1 0 0.418665 1.743581 1.829925 19 1 0 0.544869 -1.977703 1.714103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407964 0.000000 3 O 1.407350 2.619239 0.000000 4 C 5.470139 6.442583 5.310885 0.000000 5 C 4.990975 6.018232 4.565457 1.346790 0.000000 6 C 4.003995 4.869206 3.654095 2.468984 1.473114 7 C 4.315813 4.840863 4.739246 2.438932 2.832357 8 C 5.158337 5.903224 5.381328 1.458130 2.437059 9 H 6.387883 7.421438 6.169059 1.088496 2.134011 10 H 5.617028 6.733050 4.943356 2.130383 1.090453 11 H 4.514605 4.760657 5.220169 3.442333 3.922222 12 H 5.926687 6.615748 6.263657 2.183548 3.392521 13 C 3.613231 4.159803 3.810538 2.875538 2.526294 14 C 3.358462 3.469340 3.786826 4.217828 3.779148 15 H 3.408951 3.430534 3.620524 4.918969 4.219505 16 C 4.067176 4.909533 3.379062 3.673744 2.441121 17 H 4.793444 5.745747 3.852150 4.043123 2.702118 18 H 3.797579 4.407329 3.182160 4.600610 3.452835 19 H 3.666768 3.418861 4.417109 4.880312 4.664419 6 7 8 9 10 6 C 0.000000 7 C 2.525425 0.000000 8 C 2.873119 1.346900 0.000000 9 H 3.470298 3.393949 2.184028 0.000000 10 H 2.187150 3.922701 3.441449 2.494319 0.000000 11 H 3.497325 1.089945 2.130065 4.305689 5.012502 12 H 3.960595 2.133884 1.089031 2.457669 4.305339 13 C 1.487070 1.473361 2.468727 3.962413 3.497990 14 C 2.485875 2.442258 3.674478 5.303627 4.655888 15 H 2.773245 3.453283 4.600275 6.001429 4.922084 16 C 1.343473 3.778015 4.214953 4.572053 2.637173 17 H 2.137672 4.661613 4.874749 4.764268 2.437904 18 H 2.142719 4.219029 4.917151 5.560543 3.717865 19 H 3.487535 2.706295 4.047431 5.938237 5.612956 11 12 13 14 15 11 H 0.000000 12 H 2.493390 0.000000 13 C 2.187465 3.470285 0.000000 14 C 2.639048 4.573007 1.343680 0.000000 15 H 3.719292 5.560522 2.142511 1.080277 0.000000 16 C 4.655328 5.301350 2.485442 2.942442 2.705277 17 H 5.610852 5.933056 3.486459 4.022677 3.727666 18 H 4.922491 6.000292 2.772736 2.704210 2.094314 19 H 2.443475 4.768974 2.139217 1.080260 1.797288 16 17 18 19 16 C 0.000000 17 H 1.080501 0.000000 18 H 1.080709 1.799524 0.000000 19 H 4.022199 5.102520 3.725224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706384 0.5582414 0.5108068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7726762079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000424 -0.000012 0.000351 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131588134799E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000399767 0.000092836 -0.000255436 2 8 -0.000213472 -0.000080223 -0.000158760 3 8 0.000372938 0.000051954 -0.000010546 4 6 -0.000023912 -0.000040447 -0.000008042 5 6 -0.000080377 -0.000034834 0.000019986 6 6 -0.000088258 -0.000002435 0.000050432 7 6 -0.000008246 -0.000001443 0.000033250 8 6 0.000018626 -0.000030722 -0.000014972 9 1 -0.000000102 -0.000005321 -0.000001898 10 1 -0.000009095 -0.000005119 0.000002286 11 1 0.000002021 0.000002344 0.000002853 12 1 0.000009036 0.000000348 -0.000002243 13 6 -0.000067156 -0.000004828 0.000100834 14 6 -0.000157008 0.000032635 0.000169615 15 1 -0.000021693 0.000000596 0.000016383 16 6 -0.000101262 0.000017343 0.000034062 17 1 -0.000009003 0.000000384 0.000000754 18 1 -0.000009795 0.000003241 0.000003744 19 1 -0.000013009 0.000003692 0.000017699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399767 RMS 0.000099008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038033339 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.30665 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.313647 -0.099605 -0.907883 2 8 0 3.162848 -1.011461 -0.252545 3 8 0 2.061128 1.284222 -0.867621 4 6 0 -3.152035 0.187572 -0.623971 5 6 0 -2.446611 1.158817 -0.013316 6 6 0 -1.217972 0.874810 0.748204 7 6 0 -1.624329 -1.546266 0.155883 8 6 0 -2.721511 -1.203392 -0.546079 9 1 0 -4.057353 0.400119 -1.189703 10 1 0 -2.754030 2.203847 -0.062904 11 1 0 -1.294431 -2.582619 0.227531 12 1 0 -3.322934 -1.942376 -1.073474 13 6 0 -0.815748 -0.550660 0.880992 14 6 0 0.231655 -0.944384 1.624832 15 1 0 0.849272 -0.269721 2.199614 16 6 0 -0.506061 1.883127 1.278624 17 1 0 -0.783940 2.922698 1.181069 18 1 0 0.411459 1.746169 1.832982 19 1 0 0.535668 -1.975756 1.728838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407867 0.000000 3 O 1.407255 2.619593 0.000000 4 C 5.480580 6.438430 5.332829 0.000000 5 C 5.004392 6.019416 4.589692 1.346789 0.000000 6 C 4.020503 4.873510 3.678452 2.468959 1.473135 7 C 4.328057 4.834241 4.758341 2.438904 2.832358 8 C 5.167405 5.894801 5.400486 1.458150 2.437097 9 H 6.396780 7.416341 6.190410 1.088499 2.134010 10 H 5.630385 6.736736 4.967798 2.130392 1.090437 11 H 4.524683 4.750405 5.235609 3.442341 3.922228 12 H 5.932476 6.603475 6.280241 2.183561 3.392532 13 C 3.632718 4.162507 3.834169 2.875437 2.526226 14 C 3.385704 3.481514 3.811297 4.217558 3.778901 15 H 3.439458 3.451941 3.645719 4.918557 4.219079 16 C 4.082008 4.917724 3.399340 3.673684 2.441203 17 H 4.805526 5.754127 3.869902 4.043137 2.702278 18 H 3.812813 4.418606 3.198134 4.600471 3.452878 19 H 3.692351 3.428968 4.438028 4.880046 4.664187 6 7 8 9 10 6 C 0.000000 7 C 2.525387 0.000000 8 C 2.873103 1.346894 0.000000 9 H 3.470287 3.393910 2.184027 0.000000 10 H 2.187169 3.922683 3.441482 2.494346 0.000000 11 H 3.497251 1.089951 2.130093 4.305696 5.012489 12 H 3.960544 2.133888 1.089014 2.457675 4.305354 13 C 1.487072 1.473369 2.468709 3.962292 3.497883 14 C 2.485833 2.442283 3.674388 5.303290 4.655548 15 H 2.773093 3.453274 4.600115 6.000927 4.921516 16 C 1.343453 3.777805 4.214779 4.572048 2.637409 17 H 2.137662 4.661427 4.874612 4.764367 2.438334 18 H 2.142675 4.218675 4.916843 5.560464 3.718088 19 H 3.487496 2.706332 4.047346 5.937887 5.612623 11 12 13 14 15 11 H 0.000000 12 H 2.493461 0.000000 13 C 2.187466 3.470272 0.000000 14 C 2.639167 4.572957 1.343640 0.000000 15 H 3.719418 5.560411 2.142424 1.080275 0.000000 16 C 4.655021 5.301095 2.485425 2.942602 2.705533 17 H 5.610557 5.932824 3.486442 4.022771 3.727782 18 H 4.921985 5.999878 2.772678 2.704576 2.095212 19 H 2.443659 4.768948 2.139174 1.080263 1.797368 16 17 18 19 16 C 0.000000 17 H 1.080482 0.000000 18 H 1.080700 1.799497 0.000000 19 H 4.022297 5.102575 3.725453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5631249 0.5558277 0.5090311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5128973533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132037584837E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.36D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000371802 0.000092515 -0.000227212 2 8 -0.000213747 -0.000067352 -0.000161496 3 8 0.000360145 0.000043433 -0.000002186 4 6 -0.000022498 -0.000039543 -0.000006839 5 6 -0.000074454 -0.000033795 0.000017367 6 6 -0.000080802 -0.000003010 0.000044855 7 6 -0.000007921 -0.000002343 0.000032777 8 6 0.000017301 -0.000030333 -0.000011802 9 1 -0.000000117 -0.000005170 -0.000001640 10 1 -0.000008398 -0.000004920 0.000001954 11 1 0.000001850 0.000002166 0.000002887 12 1 0.000008461 0.000000240 -0.000001731 13 6 -0.000061303 -0.000005720 0.000095288 14 6 -0.000148975 0.000030899 0.000157749 15 1 -0.000020713 0.000000399 0.000014961 16 6 -0.000091295 0.000015721 0.000025569 17 1 -0.000008021 0.000000169 0.000000021 18 1 -0.000008825 0.000003027 0.000002868 19 1 -0.000012490 0.000003616 0.000016611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371802 RMS 0.000093480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041199036 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.57586 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.321907 -0.095810 -0.915583 2 8 0 3.155397 -1.020497 -0.258252 3 8 0 2.080297 1.289636 -0.867719 4 6 0 -3.153979 0.184417 -0.624661 5 6 0 -2.451848 1.156724 -0.011909 6 6 0 -1.223802 0.874764 0.751364 7 6 0 -1.624988 -1.546913 0.158160 8 6 0 -2.720575 -1.205691 -0.547079 9 1 0 -4.058723 0.395418 -1.191892 10 1 0 -2.761484 2.201099 -0.061141 11 1 0 -1.292977 -2.582600 0.229782 12 1 0 -3.318591 -1.945370 -1.077330 13 6 0 -0.821174 -0.550307 0.887200 14 6 0 0.222025 -0.942786 1.637511 15 1 0 0.836103 -0.267155 2.214938 16 6 0 -0.512605 1.884342 1.280294 17 1 0 -0.790897 2.923600 1.180812 18 1 0 0.404615 1.748756 1.835470 19 1 0 0.526474 -1.973829 1.743532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407777 0.000000 3 O 1.407170 2.619924 0.000000 4 C 5.490763 6.433840 5.355206 0.000000 5 C 5.017390 6.020147 4.614154 1.346787 0.000000 6 C 4.036431 4.877368 3.702785 2.468928 1.473154 7 C 4.340115 4.827276 4.777821 2.438878 2.832362 8 C 5.176317 5.885981 5.420133 1.458169 2.437135 9 H 6.405473 7.410805 6.212269 1.088501 2.134009 10 H 5.643290 6.739956 4.992412 2.130402 1.090421 11 H 4.534685 4.739871 5.251447 3.442351 3.922236 12 H 5.938203 6.590812 6.297396 2.183575 3.392544 13 C 3.651787 4.164884 3.857936 2.875330 2.526152 14 C 3.412500 3.493512 3.835760 4.217275 3.778640 15 H 3.469457 3.473228 3.670748 4.918129 4.218637 16 C 4.096015 4.925388 3.419178 3.673616 2.441286 17 H 4.816769 5.761948 3.887169 4.043144 2.702442 18 H 3.827103 4.429360 3.213399 4.600325 3.452924 19 H 3.717717 3.439072 4.459058 4.879763 4.663939 6 7 8 9 10 6 C 0.000000 7 C 2.525344 0.000000 8 C 2.873078 1.346888 0.000000 9 H 3.470273 3.393871 2.184027 0.000000 10 H 2.187189 3.922666 3.441516 2.494376 0.000000 11 H 3.497170 1.089958 2.130124 4.305705 5.012477 12 H 3.960482 2.133893 1.088997 2.457683 4.305370 13 C 1.487073 1.473377 2.468686 3.962164 3.497769 14 C 2.485791 2.442315 3.674296 5.302934 4.655185 15 H 2.772948 3.453271 4.599951 6.000402 4.920919 16 C 1.343434 3.777577 4.214585 4.572040 2.637658 17 H 2.137653 4.661225 4.874455 4.764464 2.438784 18 H 2.142636 4.218304 4.916514 5.560380 3.718323 19 H 3.487455 2.706371 4.047253 5.937514 5.612266 11 12 13 14 15 11 H 0.000000 12 H 2.493535 0.000000 13 C 2.187468 3.470256 0.000000 14 C 2.639304 4.572910 1.343603 0.000000 15 H 3.719558 5.560299 2.142342 1.080273 0.000000 16 C 4.654689 5.300815 2.485408 2.942777 2.705830 17 H 5.610240 5.932564 3.486424 4.022875 3.727931 18 H 4.921453 5.999436 2.772627 2.704981 2.096205 19 H 2.443858 4.768920 2.139129 1.080268 1.797451 16 17 18 19 16 C 0.000000 17 H 1.080464 0.000000 18 H 1.080692 1.799468 0.000000 19 H 4.022407 5.102640 3.725713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5558515 0.5534876 0.5072792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2596047965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132460933186E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.87D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000343616 0.000092172 -0.000198942 2 8 -0.000213399 -0.000054920 -0.000163977 3 8 0.000348017 0.000033483 0.000005792 4 6 -0.000021335 -0.000038760 -0.000005555 5 6 -0.000068991 -0.000032725 0.000014932 6 6 -0.000073775 -0.000003237 0.000039526 7 6 -0.000007342 -0.000003084 0.000032046 8 6 0.000015966 -0.000029942 -0.000008730 9 1 -0.000000154 -0.000005048 -0.000001372 10 1 -0.000007758 -0.000004742 0.000001644 11 1 0.000001716 0.000002019 0.000002892 12 1 0.000007872 0.000000104 -0.000001245 13 6 -0.000055526 -0.000006069 0.000089235 14 6 -0.000139889 0.000029661 0.000145347 15 1 -0.000019600 0.000000289 0.000013522 16 6 -0.000082432 0.000014386 0.000017966 17 1 -0.000007173 -0.000000032 -0.000000599 18 1 -0.000007971 0.000002854 0.000002076 19 1 -0.000011842 0.000003593 0.000015444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348017 RMS 0.000088108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044755518 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 11.84506 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.329872 -0.091883 -0.922974 2 8 0 3.147516 -1.029602 -0.264382 3 8 0 2.099920 1.295180 -0.867339 4 6 0 -3.155941 0.181140 -0.625274 5 6 0 -2.457017 1.154552 -0.010616 6 6 0 -1.229487 0.874687 0.754291 7 6 0 -1.625624 -1.547633 0.160526 8 6 0 -2.719678 -1.208106 -0.547897 9 1 0 -4.060168 0.390555 -1.193921 10 1 0 -2.768851 2.198269 -0.059570 11 1 0 -1.291508 -2.582646 0.232192 12 1 0 -3.314352 -1.948512 -1.080850 13 6 0 -0.826499 -0.549977 0.893290 14 6 0 0.212533 -0.941156 1.649972 15 1 0 0.823083 -0.264530 2.229964 16 6 0 -0.518884 1.885556 1.281503 17 1 0 -0.797549 2.924501 1.179991 18 1 0 0.398102 1.751378 1.837391 19 1 0 0.517386 -1.971870 1.758082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407693 0.000000 3 O 1.407095 2.620234 0.000000 4 C 5.500665 6.428818 5.378081 0.000000 5 C 5.029941 6.020441 4.638903 1.346785 0.000000 6 C 4.051729 4.880795 3.727123 2.468893 1.473172 7 C 4.351911 4.819935 4.797684 2.438853 2.832367 8 C 5.185035 5.876751 5.440313 1.458189 2.437173 9 H 6.413952 7.404836 6.234716 1.088504 2.134010 10 H 5.655727 6.742737 5.017270 2.130415 1.090405 11 H 4.544525 4.729002 5.267664 3.442365 3.922247 12 H 5.943843 6.577747 6.315178 2.183589 3.392555 13 C 3.670333 4.166898 3.881797 2.875216 2.526075 14 C 3.438668 3.505239 3.860089 4.216979 3.778365 15 H 3.498748 3.494294 3.695442 4.917686 4.218180 16 C 4.109184 4.932585 3.438633 3.673541 2.441372 17 H 4.827194 5.769288 3.904046 4.043145 2.702609 18 H 3.840438 4.439659 3.227982 4.600173 3.452975 19 H 3.742662 3.449031 4.480052 4.879464 4.663677 6 7 8 9 10 6 C 0.000000 7 C 2.525295 0.000000 8 C 2.873045 1.346883 0.000000 9 H 3.470255 3.393833 2.184028 0.000000 10 H 2.187209 3.922651 3.441551 2.494410 0.000000 11 H 3.497083 1.089965 2.130157 4.305718 5.012467 12 H 3.960412 2.133898 1.088980 2.457694 4.305390 13 C 1.487074 1.473384 2.468659 3.962028 3.497647 14 C 2.485750 2.442353 3.674201 5.302561 4.654801 15 H 2.772809 3.453273 4.599783 5.999856 4.920298 16 C 1.343415 3.777334 4.214373 4.572028 2.637919 17 H 2.137645 4.661008 4.874280 4.764559 2.439253 18 H 2.142601 4.217916 4.916166 5.560294 3.718570 19 H 3.487413 2.706411 4.047154 5.937119 5.611887 11 12 13 14 15 11 H 0.000000 12 H 2.493613 0.000000 13 C 2.187470 3.470236 0.000000 14 C 2.639456 4.572863 1.343568 0.000000 15 H 3.719711 5.560185 2.142265 1.080271 0.000000 16 C 4.654335 5.300513 2.485389 2.942965 2.706164 17 H 5.609901 5.932281 3.486407 4.022990 3.728110 18 H 4.920895 5.998969 2.772582 2.705420 2.097285 19 H 2.444072 4.768889 2.139082 1.080275 1.797536 16 17 18 19 16 C 0.000000 17 H 1.080446 0.000000 18 H 1.080685 1.799437 0.000000 19 H 4.022527 5.102714 3.726002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488487 0.5512260 0.5055513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0132809356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000050 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132858790867E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000315679 0.000091980 -0.000171033 2 8 -0.000212546 -0.000042788 -0.000166221 3 8 0.000336337 0.000021964 0.000013513 4 6 -0.000020384 -0.000038078 -0.000004220 5 6 -0.000063965 -0.000031635 0.000012686 6 6 -0.000067182 -0.000003163 0.000034446 7 6 -0.000006529 -0.000003670 0.000031089 8 6 0.000014637 -0.000029530 -0.000005807 9 1 -0.000000210 -0.000004949 -0.000001099 10 1 -0.000007173 -0.000004581 0.000001360 11 1 0.000001614 0.000001907 0.000002864 12 1 0.000007274 -0.000000055 -0.000000790 13 6 -0.000049891 -0.000005949 0.000082813 14 6 -0.000129977 0.000028843 0.000132698 15 1 -0.000018372 0.000000253 0.000012085 16 6 -0.000074562 0.000013332 0.000011154 17 1 -0.000006448 -0.000000211 -0.000001121 18 1 -0.000007219 0.000002715 0.000001357 19 1 -0.000011084 0.000003614 0.000014224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336337 RMS 0.000082977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048821841 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 12.11426 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.930222 -0.169392 -0.579183 2 8 0 3.206563 -0.647706 -0.149037 3 8 0 1.399634 1.190638 -0.522790 4 6 0 -3.057717 0.271884 -0.573985 5 6 0 -2.175262 1.197950 -0.124921 6 6 0 -0.931804 0.813542 0.528526 7 6 0 -1.612125 -1.553261 0.144440 8 6 0 -2.766497 -1.137485 -0.432096 9 1 0 -3.994768 0.554913 -1.048011 10 1 0 -2.372871 2.265364 -0.229477 11 1 0 -1.384140 -2.612388 0.256475 12 1 0 -3.504968 -1.847974 -0.804170 13 6 0 -0.632383 -0.603831 0.661661 14 6 0 0.594600 -1.038766 1.109999 15 1 0 1.197583 -0.469948 1.810998 16 6 0 0.011407 1.761597 0.853526 17 1 0 -0.093942 2.799256 0.557325 18 1 0 0.818113 1.592236 1.558698 19 1 0 0.849843 -2.090831 1.130588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429285 0.000000 3 O 1.460954 2.604648 0.000000 4 C 5.007423 6.345663 4.551342 0.000000 5 C 4.350974 5.689557 3.596976 1.355723 0.000000 6 C 3.222479 4.440767 2.585163 2.455287 1.456348 7 C 3.871297 4.911813 4.128543 2.436602 2.821141 8 C 4.797709 5.999788 4.773367 1.446120 2.428615 9 H 5.987481 7.356196 5.457067 1.087599 2.139205 10 H 4.956505 6.294643 3.933556 2.135805 1.090576 11 H 4.201374 5.009887 4.776993 3.436502 3.910244 12 H 5.692938 6.849416 5.776458 2.178719 3.392219 13 C 2.880169 3.923858 2.958401 2.859360 2.499119 14 C 2.322290 2.925825 2.878250 4.230015 3.768296 15 H 2.517947 2.812354 2.871400 4.934170 4.231518 16 C 3.076236 4.125397 2.036520 3.698183 2.461011 17 H 3.768522 4.824295 2.446440 4.056037 2.713214 18 H 2.985072 3.693019 2.198190 4.616680 3.456925 19 H 2.789706 3.045354 3.715369 4.874118 4.641513 6 7 8 9 10 6 C 0.000000 7 C 2.492411 0.000000 8 C 2.845242 1.355669 0.000000 9 H 3.454579 3.397547 2.179957 0.000000 10 H 2.181521 3.911578 3.431528 2.495235 0.000000 11 H 3.466354 1.089164 2.135504 4.306838 5.000620 12 H 3.934580 2.137656 1.090217 2.464392 4.304819 13 C 1.454759 1.459050 2.456732 3.946048 3.472133 14 C 2.469628 2.463055 3.699294 5.315931 4.638680 15 H 2.797564 3.441720 4.603369 6.015379 4.938988 16 C 1.376256 3.758582 4.215952 4.595799 2.666731 17 H 2.155435 4.628148 4.859983 4.778141 2.469335 18 H 2.174817 4.219044 4.925858 5.570889 3.719281 19 H 3.460076 2.706059 4.053242 5.934351 5.586779 11 12 13 14 15 11 H 0.000000 12 H 2.491427 0.000000 13 C 2.182570 3.456631 0.000000 14 C 2.668370 4.596229 1.376831 0.000000 15 H 3.697550 5.554462 2.165104 1.085607 0.000000 16 C 4.629877 5.304890 2.458969 2.871921 2.702510 17 H 5.571446 5.923303 3.447000 3.938268 3.731947 18 H 4.921846 6.008929 2.780527 2.678332 2.111932 19 H 2.454949 4.771442 2.151292 1.082780 1.791965 16 17 18 19 16 C 0.000000 17 H 1.084237 0.000000 18 H 1.084770 1.814246 0.000000 19 H 3.952334 5.013214 3.708000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252324 0.6934809 0.5933281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6665850996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.021074 -0.003766 -0.017981 Rot= 0.999996 -0.000243 -0.001385 0.002338 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392402111163E-02 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001705743 -0.001053590 0.001818411 2 8 -0.000138468 0.000374125 0.000201275 3 8 -0.002294031 0.001035603 0.002070278 4 6 -0.000015461 -0.000255264 0.000087488 5 6 0.000483672 -0.000000783 0.000211891 6 6 -0.000239525 -0.000748943 -0.000498435 7 6 0.000270938 0.000150707 0.000263282 8 6 -0.000163283 0.000283045 0.000021263 9 1 0.000005610 0.000012045 0.000018639 10 1 0.000025446 -0.000005733 0.000006319 11 1 0.000003613 0.000008722 0.000009911 12 1 0.000005514 0.000003392 0.000008787 13 6 -0.000469128 0.000348891 -0.000533805 14 6 0.001741982 0.000517963 -0.001636847 15 1 -0.000125288 -0.000116757 0.000058932 16 6 0.002607254 -0.000550042 -0.001912298 17 1 0.000157918 -0.000075288 -0.000174573 18 1 -0.000189637 0.000060529 0.000057854 19 1 0.000038618 0.000011379 -0.000078373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607254 RMS 0.000807318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003873 at pt 42 Maximum DWI gradient std dev = 0.081928595 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.26914 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.924808 -0.171660 -0.573734 2 8 0 3.205919 -0.645653 -0.147867 3 8 0 1.386699 1.195154 -0.510383 4 6 0 -3.057576 0.270896 -0.573181 5 6 0 -2.172583 1.197467 -0.123754 6 6 0 -0.931475 0.809770 0.525329 7 6 0 -1.611056 -1.552126 0.145892 8 6 0 -2.767079 -1.136056 -0.431693 9 1 0 -3.994348 0.556144 -1.046265 10 1 0 -2.370536 2.264727 -0.228379 11 1 0 -1.383682 -2.611300 0.257644 12 1 0 -3.504473 -1.847931 -0.803419 13 6 0 -0.633503 -0.602125 0.658502 14 6 0 0.605532 -1.034270 1.096498 15 1 0 1.193095 -0.474015 1.817678 16 6 0 0.028859 1.755929 0.837874 17 1 0 -0.075866 2.792394 0.535483 18 1 0 0.814442 1.591597 1.568626 19 1 0 0.855553 -2.087768 1.119953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430831 0.000000 3 O 1.470291 2.613341 0.000000 4 C 5.002001 6.344472 4.539799 0.000000 5 C 4.343456 5.685592 3.580220 1.357841 0.000000 6 C 3.213954 4.437282 2.568102 2.453042 1.453261 7 C 3.863403 4.910319 4.118831 2.435753 2.819270 8 C 4.792081 5.999813 4.763885 1.443579 2.427670 9 H 5.982424 7.354949 5.445288 1.087528 2.140362 10 H 4.950276 6.290758 3.916672 2.136884 1.090493 11 H 4.193941 5.009256 4.770111 3.435002 3.908265 12 H 5.686804 6.848692 5.767998 2.177649 3.392687 13 C 2.872049 3.923428 2.945797 2.855755 2.493837 14 C 2.296576 2.908862 2.857029 4.231979 3.766641 15 H 2.519063 2.818561 2.871145 4.933488 4.229752 16 C 3.050059 4.102803 1.993989 3.704387 2.466365 17 H 3.744152 4.801796 2.405017 4.059271 2.715622 18 H 2.988594 3.697404 2.192469 4.617804 3.455692 19 H 2.771887 3.035010 3.703739 4.872635 4.637799 6 7 8 9 10 6 C 0.000000 7 C 2.486836 0.000000 8 C 2.841052 1.357611 0.000000 9 H 3.451873 3.397959 2.178860 0.000000 10 H 2.180796 3.909635 3.429855 2.494986 0.000000 11 H 3.461195 1.089053 2.136660 4.306792 4.998573 12 H 3.930556 2.138626 1.090273 2.465468 4.304700 13 C 1.449127 1.456324 2.454741 3.942473 3.467373 14 C 2.467612 2.466797 3.704084 5.317871 4.636341 15 H 2.798584 3.438088 4.602277 6.014397 4.938271 16 C 1.383886 3.756512 4.218133 4.601702 2.674484 17 H 2.159390 4.624223 4.859092 4.780924 2.475364 18 H 2.178978 4.217843 4.926323 5.570842 3.718389 19 H 3.455832 2.705525 4.054235 5.933322 5.582997 11 12 13 14 15 11 H 0.000000 12 H 2.491253 0.000000 13 C 2.181797 3.454231 0.000000 14 C 2.673513 4.600421 1.383401 0.000000 15 H 3.693437 5.552022 2.167156 1.085918 0.000000 16 C 4.626513 5.307173 2.455874 2.860882 2.699650 17 H 5.566640 5.922889 3.442216 3.927136 3.731449 18 H 4.920850 6.009158 2.781598 2.676140 2.114748 19 H 2.455980 4.771447 2.153453 1.083014 1.790239 16 17 18 19 16 C 0.000000 17 H 1.084743 0.000000 18 H 1.085423 1.817125 0.000000 19 H 3.941700 5.002512 3.706849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0383523 0.6958734 0.5945877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9831041104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000203 -0.000079 -0.000116 Rot= 1.000000 0.000031 -0.000004 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464449233016E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004315426 -0.002395368 0.004544536 2 8 -0.000250904 0.000820961 0.000474524 3 8 -0.005700667 0.002449297 0.005281744 4 6 -0.000018384 -0.000514322 0.000223492 5 6 0.001007585 -0.000076776 0.000500281 6 6 -0.000318100 -0.001530851 -0.001144477 7 6 0.000515251 0.000378636 0.000575110 8 6 -0.000317950 0.000587289 0.000061469 9 1 0.000012285 0.000031048 0.000040233 10 1 0.000060358 -0.000016165 0.000024307 11 1 0.000011930 0.000025547 0.000025997 12 1 0.000016190 0.000003629 0.000016044 13 6 -0.000803650 0.000662224 -0.001172705 14 6 0.003894545 0.001427503 -0.004111663 15 1 -0.000220335 -0.000201181 0.000136825 16 6 0.006165217 -0.001627672 -0.004911025 17 1 0.000426538 -0.000161092 -0.000502609 18 1 -0.000298656 0.000064731 0.000183485 19 1 0.000134173 0.000072561 -0.000245567 ------------------------------------------------------------------- Cartesian Forces: Max 0.006165217 RMS 0.001969216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005292 at pt 68 Maximum DWI gradient std dev = 0.038429624 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 0.53823 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.919812 -0.174292 -0.568586 2 8 0 3.205567 -0.643963 -0.146747 3 8 0 1.373573 1.200753 -0.498145 4 6 0 -3.057566 0.269583 -0.572475 5 6 0 -2.169924 1.197031 -0.122317 6 6 0 -0.931800 0.805659 0.522087 7 6 0 -1.609867 -1.550953 0.147477 8 6 0 -2.767851 -1.134475 -0.431449 9 1 0 -3.993836 0.557313 -1.044924 10 1 0 -2.368391 2.264053 -0.227392 11 1 0 -1.383172 -2.610220 0.258565 12 1 0 -3.503848 -1.847974 -0.802981 13 6 0 -0.635282 -0.600303 0.655214 14 6 0 0.616660 -1.029692 1.083593 15 1 0 1.187330 -0.478814 1.825634 16 6 0 0.046883 1.750434 0.822305 17 1 0 -0.059890 2.786245 0.516173 18 1 0 0.809201 1.592102 1.579528 19 1 0 0.860387 -2.084836 1.110869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432377 0.000000 3 O 1.481246 2.623482 0.000000 4 C 4.997132 6.343709 4.528531 0.000000 5 C 4.336545 5.682056 3.563374 1.360408 0.000000 6 C 3.206487 4.434698 2.551806 2.450372 1.449613 7 C 3.855719 4.908931 4.109699 2.434854 2.817422 8 C 4.786956 6.000282 4.754906 1.440556 2.426726 9 H 5.977740 7.353992 5.433421 1.087474 2.141751 10 H 4.944757 6.287453 3.899514 2.138213 1.090397 11 H 4.186601 5.008690 4.764008 3.433291 3.906304 12 H 5.680866 6.848105 5.759939 2.176316 3.393334 13 C 2.864904 3.923922 2.934201 2.851558 2.487990 14 C 2.271477 2.892225 2.837199 4.234455 3.765311 15 H 2.522212 2.826808 2.873253 4.932562 4.227780 16 C 3.024402 4.080378 1.950857 3.711594 2.472407 17 H 3.722996 4.782154 2.365891 4.062611 2.717631 18 H 2.994661 3.704400 2.188239 4.618664 3.453628 19 H 2.755563 3.026150 3.694236 4.871067 4.634025 6 7 8 9 10 6 C 0.000000 7 C 2.480670 0.000000 8 C 2.836271 1.359977 0.000000 9 H 3.448661 3.398517 2.177507 0.000000 10 H 2.180006 3.907704 3.428002 2.494672 0.000000 11 H 3.455635 1.088935 2.138055 4.306729 4.996534 12 H 3.925940 2.139803 1.090325 2.466583 4.304571 13 C 1.443044 1.453047 2.452352 3.938329 3.462253 14 C 2.466076 2.470921 3.709616 5.320324 4.634433 15 H 2.799968 3.433657 4.600845 6.013165 4.937751 16 C 1.393037 3.754912 4.221058 4.608415 2.683135 17 H 2.164021 4.620568 4.858301 4.783419 2.480877 18 H 2.183520 4.216806 4.926820 5.570251 3.716661 19 H 3.451603 2.704683 4.055372 5.932274 5.579318 11 12 13 14 15 11 H 0.000000 12 H 2.491017 0.000000 13 C 2.180926 3.451331 0.000000 14 C 2.679193 4.605143 1.391130 0.000000 15 H 3.688642 5.548997 2.169460 1.086165 0.000000 16 C 4.623653 5.310159 2.453413 2.849915 2.697561 17 H 5.562309 5.922585 3.437895 3.916767 3.732406 18 H 4.920463 6.009398 2.783438 2.675224 2.119491 19 H 2.456829 4.771318 2.156034 1.083271 1.788040 16 17 18 19 16 C 0.000000 17 H 1.085367 0.000000 18 H 1.086087 1.819896 0.000000 19 H 3.931203 4.992795 3.707038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0506746 0.6980933 0.5957184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2714306357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610619598473E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007485477 -0.004544706 0.007873853 2 8 -0.000244550 0.001237980 0.000876207 3 8 -0.010461669 0.004924058 0.009592537 4 6 -0.000061448 -0.000962807 0.000377832 5 6 0.001682548 -0.000181628 0.000982753 6 6 -0.000577398 -0.002607247 -0.002014635 7 6 0.000864833 0.000709476 0.001040624 8 6 -0.000590932 0.001039309 0.000069555 9 1 0.000024966 0.000056169 0.000055799 10 1 0.000103280 -0.000032931 0.000045031 11 1 0.000025188 0.000049260 0.000039301 12 1 0.000035757 0.000000495 0.000016165 13 6 -0.001423942 0.001082154 -0.002070645 14 6 0.006859097 0.002698565 -0.007311933 15 1 -0.000384994 -0.000324074 0.000333380 16 6 0.011145727 -0.003106571 -0.009037877 17 1 0.000733708 -0.000278135 -0.000868655 18 1 -0.000466243 0.000104565 0.000414425 19 1 0.000221549 0.000136068 -0.000413716 ------------------------------------------------------------------- Cartesian Forces: Max 0.011145727 RMS 0.003553741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016209530 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.80737 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.915174 -0.177219 -0.563736 2 8 0 3.205419 -0.642555 -0.145620 3 8 0 1.360310 1.207267 -0.486050 4 6 0 -3.057665 0.267992 -0.571846 5 6 0 -2.167279 1.196663 -0.120649 6 6 0 -0.932658 0.801394 0.518779 7 6 0 -1.608557 -1.549761 0.149179 8 6 0 -2.768800 -1.132770 -0.431331 9 1 0 -3.993248 0.558440 -1.043931 10 1 0 -2.366413 2.263373 -0.226511 11 1 0 -1.382650 -2.609183 0.259268 12 1 0 -3.503115 -1.848092 -0.802789 13 6 0 -0.637563 -0.598521 0.651809 14 6 0 0.627903 -1.025122 1.071294 15 1 0 1.180532 -0.484209 1.834441 16 6 0 0.065357 1.745092 0.806837 17 1 0 -0.045616 2.780737 0.499053 18 1 0 0.802646 1.593609 1.590825 19 1 0 0.864545 -2.082088 1.102974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433907 0.000000 3 O 1.493557 2.634798 0.000000 4 C 4.992736 6.343262 4.517532 0.000000 5 C 4.330162 5.678840 3.546479 1.363376 0.000000 6 C 3.199949 4.432843 2.536162 2.447372 1.445474 7 C 3.848221 4.907575 4.101084 2.433930 2.815639 8 C 4.782283 6.001103 4.746401 1.437123 2.425822 9 H 5.973377 7.353241 5.421512 1.087447 2.143348 10 H 4.939859 6.284606 3.882163 2.139773 1.090289 11 H 4.179405 5.008186 4.758636 3.431408 3.904414 12 H 5.675106 6.847599 5.752256 2.174758 3.394158 13 C 2.858586 3.925091 2.923540 2.846940 2.481816 14 C 2.247072 2.875904 2.818741 4.237388 3.764319 15 H 2.526894 2.836526 2.877166 4.931362 4.225583 16 C 2.999262 4.058081 1.907279 3.719658 2.479046 17 H 3.704555 4.764847 2.328705 4.066097 2.719334 18 H 3.002614 3.713353 2.184871 4.619135 3.450676 19 H 2.740487 3.018432 3.686548 4.869459 4.630273 6 7 8 9 10 6 C 0.000000 7 C 2.474141 0.000000 8 C 2.831098 1.362732 0.000000 9 H 3.445040 3.399232 2.175946 0.000000 10 H 2.179104 3.905827 3.426026 2.494306 0.000000 11 H 3.449910 1.088820 2.139658 4.306668 4.994555 12 H 3.920914 2.141167 1.090360 2.467747 4.304455 13 C 1.436851 1.449250 2.449651 3.933792 3.456994 14 C 2.465114 2.475337 3.715786 5.323240 4.632972 15 H 2.801663 3.428488 4.599085 6.011667 4.937363 16 C 1.403417 3.753740 4.224642 4.615817 2.692570 17 H 2.169109 4.617187 4.857663 4.785729 2.486003 18 H 2.188189 4.215806 4.927219 5.569032 3.714059 19 H 3.447564 2.703577 4.056661 5.931252 5.575810 11 12 13 14 15 11 H 0.000000 12 H 2.490703 0.000000 13 C 2.179910 3.447996 0.000000 14 C 2.685323 4.610291 1.399771 0.000000 15 H 3.683285 5.545423 2.171901 1.086453 0.000000 16 C 4.621284 5.313743 2.451663 2.839098 2.696176 17 H 5.558453 5.922428 3.434111 3.907129 3.734511 18 H 4.920572 6.009516 2.785926 2.675482 2.125906 19 H 2.457551 4.771074 2.158900 1.083596 1.785528 16 17 18 19 16 C 0.000000 17 H 1.086097 0.000000 18 H 1.086821 1.822303 0.000000 19 H 3.920932 4.983993 3.708448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0622124 0.7001644 0.5967332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5358822715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852221854711E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010985256 -0.007580842 0.011602882 2 8 -0.000116386 0.001617022 0.001386840 3 8 -0.016353688 0.008546838 0.014784087 4 6 -0.000150124 -0.001613406 0.000548280 5 6 0.002482284 -0.000269279 0.001657602 6 6 -0.001050534 -0.003866012 -0.003120164 7 6 0.001324669 0.001102848 0.001652994 8 6 -0.000995647 0.001633678 0.000043078 9 1 0.000044413 0.000086408 0.000062590 10 1 0.000150675 -0.000052997 0.000063954 11 1 0.000040370 0.000075469 0.000046650 12 1 0.000063381 -0.000006375 0.000008816 13 6 -0.002306747 0.001478667 -0.003215569 14 6 0.010462139 0.004217146 -0.010957939 15 1 -0.000615118 -0.000493781 0.000601787 16 6 0.017368782 -0.004871715 -0.014067344 17 1 0.001038853 -0.000401638 -0.001223692 18 1 -0.000708922 0.000194637 0.000707878 19 1 0.000306855 0.000203331 -0.000582731 ------------------------------------------------------------------- Cartesian Forces: Max 0.017368782 RMS 0.005488747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003980 at pt 69 Maximum DWI gradient std dev = 0.008373893 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 1.07654 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.910794 -0.180398 -0.559114 2 8 0 3.205422 -0.641337 -0.144477 3 8 0 1.346955 1.214548 -0.474039 4 6 0 -3.057844 0.266200 -0.571259 5 6 0 -2.164662 1.196373 -0.118802 6 6 0 -0.933847 0.797210 0.515385 7 6 0 -1.607159 -1.548579 0.150973 8 6 0 -2.769895 -1.130988 -0.431296 9 1 0 -3.992595 0.559549 -1.043220 10 1 0 -2.364565 2.262712 -0.225736 11 1 0 -1.382153 -2.608220 0.259786 12 1 0 -3.502299 -1.848268 -0.802775 13 6 0 -0.640112 -0.596946 0.648307 14 6 0 0.639134 -1.020595 1.059515 15 1 0 1.173052 -0.490023 1.843529 16 6 0 0.084137 1.739821 0.791421 17 1 0 -0.032735 2.775749 0.483795 18 1 0 0.795053 1.595977 1.601921 19 1 0 0.868318 -2.079502 1.095773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435427 0.000000 3 O 1.506993 2.647040 0.000000 4 C 4.988683 6.343049 4.506780 0.000000 5 C 4.324201 5.675882 3.529586 1.366643 0.000000 6 C 3.194096 4.431522 2.520950 2.444203 1.440982 7 C 3.840851 4.906253 4.092958 2.433008 2.813957 8 C 4.777950 6.002203 4.738335 1.433401 2.424989 9 H 5.969245 7.352641 5.409601 1.087457 2.145095 10 H 4.935445 6.282106 3.864671 2.141513 1.090171 11 H 4.172339 5.007784 4.753954 3.429412 3.902637 12 H 5.669456 6.847157 5.744926 2.173043 3.395133 13 C 2.852806 3.926654 2.913694 2.842145 2.475622 14 C 2.223288 2.859942 2.801547 4.240626 3.763596 15 H 2.532355 2.847032 2.882174 4.929863 4.223152 16 C 2.974536 4.035869 1.863333 3.728337 2.486149 17 H 3.688329 4.749406 2.293107 4.069675 2.720784 18 H 3.011720 3.723622 2.181672 4.619072 3.446808 19 H 2.726170 3.011411 3.680240 4.867859 4.626609 6 7 8 9 10 6 C 0.000000 7 C 2.467564 0.000000 8 C 2.825814 1.365787 0.000000 9 H 3.441173 3.400089 2.174250 0.000000 10 H 2.178051 3.904038 3.423995 2.493898 0.000000 11 H 3.444309 1.088718 2.141410 4.306622 4.992678 12 H 3.915743 2.142663 1.090368 2.468965 4.304366 13 C 1.430951 1.445035 2.446777 3.929108 3.451859 14 C 2.464704 2.479929 3.722390 5.326469 4.631866 15 H 2.803562 3.422698 4.597009 6.009895 4.937017 16 C 1.414568 3.752896 4.228721 4.623710 2.702621 17 H 2.174308 4.614043 4.857163 4.787882 2.490798 18 H 2.192643 4.214749 4.927389 5.567093 3.710532 19 H 3.443852 2.702316 4.058104 5.930291 5.572498 11 12 13 14 15 11 H 0.000000 12 H 2.490298 0.000000 13 C 2.178714 3.444352 0.000000 14 C 2.691787 4.615694 1.408915 0.000000 15 H 3.677508 5.541359 2.174293 1.086854 0.000000 16 C 4.619318 5.317740 2.450612 2.828391 2.695343 17 H 5.555018 5.922387 3.430896 3.898088 3.737388 18 H 4.921059 6.009378 2.788905 2.676746 2.133696 19 H 2.458258 4.770769 2.161841 1.084030 1.782819 16 17 18 19 16 C 0.000000 17 H 1.086940 0.000000 18 H 1.087659 1.824088 0.000000 19 H 3.910856 4.975929 3.710889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0730638 0.7021230 0.5976503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7829668262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120248283942E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.014531461 -0.011161172 0.015398235 2 8 0.000076449 0.001983379 0.001950045 3 8 -0.022650249 0.012887420 0.020311715 4 6 -0.000267523 -0.002359513 0.000736685 5 6 0.003295820 -0.000305233 0.002439193 6 6 -0.001576823 -0.004980391 -0.004377310 7 6 0.001830086 0.001482773 0.002334929 8 6 -0.001482767 0.002271761 0.000005485 9 1 0.000069019 0.000119428 0.000061313 10 1 0.000196406 -0.000071525 0.000079224 11 1 0.000051862 0.000097573 0.000047781 12 1 0.000094874 -0.000016660 -0.000003389 13 6 -0.003209723 0.001652418 -0.004486519 14 6 0.014196123 0.005775722 -0.014611825 15 1 -0.000867366 -0.000682710 0.000868396 16 6 0.024058584 -0.006773378 -0.019450341 17 1 0.001310230 -0.000513535 -0.001525275 18 1 -0.000992012 0.000325306 0.000980838 19 1 0.000398473 0.000268338 -0.000759182 ------------------------------------------------------------------- Cartesian Forces: Max 0.024058584 RMS 0.007555603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001690 at pt 25 Maximum DWI gradient std dev = 0.005515835 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.34573 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.906551 -0.183785 -0.554621 2 8 0 3.205520 -0.640208 -0.143311 3 8 0 1.333545 1.222438 -0.462034 4 6 0 -3.058071 0.264299 -0.570676 5 6 0 -2.162101 1.196160 -0.116831 6 6 0 -0.935128 0.793330 0.511885 7 6 0 -1.605723 -1.547437 0.152826 8 6 0 -2.771090 -1.129187 -0.431298 9 1 0 -3.991887 0.560666 -1.042713 10 1 0 -2.362811 2.262088 -0.225038 11 1 0 -1.381717 -2.607352 0.260169 12 1 0 -3.501421 -1.848493 -0.802873 13 6 0 -0.642667 -0.595718 0.644729 14 6 0 0.650235 -1.016115 1.048117 15 1 0 1.165258 -0.496065 1.852357 16 6 0 0.103079 1.734502 0.775972 17 1 0 -0.020905 2.771127 0.470020 18 1 0 0.786745 1.599030 1.612267 19 1 0 0.872004 -2.077022 1.088780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436948 0.000000 3 O 1.521306 2.659948 0.000000 4 C 4.984827 6.342977 4.496235 0.000000 5 C 4.318546 5.673122 3.512748 1.370074 0.000000 6 C 3.188624 4.430494 2.505899 2.441045 1.436322 7 C 3.833548 4.904979 4.085285 2.432110 2.812400 8 C 4.773816 6.003492 4.730657 1.429542 2.424252 9 H 5.965233 7.352121 5.397718 1.087503 2.146911 10 H 4.931366 6.279834 3.847089 2.143365 1.090044 11 H 4.165364 5.007514 4.749896 3.427367 3.901004 12 H 5.663836 6.846754 5.737917 2.171259 3.396225 13 C 2.847216 3.928299 2.904485 2.837431 2.469713 14 C 2.199971 2.844343 2.785424 4.243994 3.763044 15 H 2.537830 2.857645 2.887556 4.928058 4.220503 16 C 2.950054 4.013661 1.819042 3.737355 2.493581 17 H 3.673755 4.735314 2.258693 4.073280 2.722065 18 H 3.021225 3.734530 2.177966 4.618372 3.442060 19 H 2.712084 3.004626 3.674844 4.866320 4.623095 6 7 8 9 10 6 C 0.000000 7 C 2.461262 0.000000 8 C 2.820713 1.369019 0.000000 9 H 3.437249 3.401057 2.172504 0.000000 10 H 2.176830 3.902364 3.421986 2.493455 0.000000 11 H 3.439104 1.088633 2.143235 4.306602 4.990934 12 H 3.910713 2.144217 1.090345 2.470248 4.304324 13 C 1.425705 1.440560 2.443892 3.924533 3.447093 14 C 2.464753 2.484592 3.729199 5.329831 4.630981 15 H 2.805535 3.416449 4.594645 6.007849 4.936624 16 C 1.425981 3.752258 4.233092 4.631873 2.713113 17 H 2.179275 4.611101 4.856783 4.789905 2.495346 18 H 2.196552 4.213565 4.927222 5.564390 3.706082 19 H 3.440560 2.701037 4.059700 5.929426 5.569383 11 12 13 14 15 11 H 0.000000 12 H 2.489793 0.000000 13 C 2.177326 3.440563 0.000000 14 C 2.698468 4.621176 1.418115 0.000000 15 H 3.671468 5.536895 2.176440 1.087429 0.000000 16 C 4.617615 5.321938 2.450161 2.817683 2.694858 17 H 5.551926 5.922427 3.428229 3.889450 3.740639 18 H 4.921793 6.008884 2.792180 2.678784 2.142508 19 H 2.459086 4.770474 2.164641 1.084601 1.780021 16 17 18 19 16 C 0.000000 17 H 1.087919 0.000000 18 H 1.088642 1.825058 0.000000 19 H 3.900873 4.968370 3.714117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0833921 0.7040134 0.5984941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0206369100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165995735682E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.017857712 -0.014722937 0.018917523 2 8 0.000248547 0.002377596 0.002491243 3 8 -0.028374646 0.017215942 0.025450812 4 6 -0.000380093 -0.003020863 0.000947568 5 6 0.003971245 -0.000281104 0.003188075 6 6 -0.001881412 -0.005608773 -0.005634107 7 6 0.002266172 0.001761902 0.002963681 8 6 -0.001953737 0.002807866 -0.000001721 9 1 0.000095420 0.000151814 0.000056006 10 1 0.000233994 -0.000083762 0.000091428 11 1 0.000054309 0.000109915 0.000045319 12 1 0.000124095 -0.000029023 -0.000015752 13 6 -0.003784475 0.001469531 -0.005701168 14 6 0.017419556 0.007157264 -0.017831251 15 1 -0.001083407 -0.000852576 0.001050514 16 6 0.030136545 -0.008647030 -0.024472891 17 1 0.001519748 -0.000601848 -0.001741916 18 1 -0.001257566 0.000468714 0.001144347 19 1 0.000503416 0.000327371 -0.000947709 ------------------------------------------------------------------- Cartesian Forces: Max 0.030136545 RMS 0.009461915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004944 at pt 27 Maximum DWI gradient std dev = 0.004459531 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.61493 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.902327 -0.187344 -0.550157 2 8 0 3.205655 -0.639081 -0.142118 3 8 0 1.320130 1.230790 -0.449971 4 6 0 -3.058320 0.262379 -0.570061 5 6 0 -2.159625 1.196016 -0.114782 6 6 0 -0.936279 0.789900 0.508262 7 6 0 -1.604300 -1.546362 0.154704 8 6 0 -2.772343 -1.127423 -0.431290 9 1 0 -3.991127 0.561811 -1.042331 10 1 0 -2.361129 2.261517 -0.224378 11 1 0 -1.381376 -2.606593 0.260469 12 1 0 -3.500508 -1.848760 -0.803026 13 6 0 -0.644998 -0.594907 0.641081 14 6 0 0.661125 -1.011665 1.036944 15 1 0 1.157469 -0.502171 1.860491 16 6 0 0.122050 1.729031 0.760417 17 1 0 -0.009858 2.766748 0.457394 18 1 0 0.778046 1.602582 1.621434 19 1 0 0.875858 -2.074585 1.081603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438481 0.000000 3 O 1.536261 2.673275 0.000000 4 C 4.981031 6.342961 4.485874 0.000000 5 C 4.313085 5.670500 3.496034 1.373539 0.000000 6 C 3.183229 4.429515 2.490778 2.438056 1.431674 7 C 3.826251 4.903767 4.078051 2.431256 2.810987 8 C 4.769741 6.004879 4.723331 1.425690 2.423628 9 H 5.961231 7.351613 5.385896 1.087579 2.148712 10 H 4.927486 6.277685 3.829485 2.145256 1.089911 11 H 4.158436 5.007398 4.746406 3.425336 3.899529 12 H 5.658169 6.846368 5.731215 2.169496 3.397398 13 C 2.841483 3.929743 2.895737 2.833007 2.464312 14 C 2.176920 2.829071 2.770164 4.247344 3.762574 15 H 2.542667 2.867796 2.892724 4.925952 4.217661 16 C 2.925660 3.991384 1.774451 3.746464 2.501224 17 H 3.660366 4.722141 2.225162 4.076843 2.723249 18 H 3.030455 3.745458 2.173202 4.616979 3.436518 19 H 2.697770 2.997686 3.669960 4.864890 4.619777 6 7 8 9 10 6 C 0.000000 7 C 2.455479 0.000000 8 C 2.816029 1.372306 0.000000 9 H 3.433433 3.402092 2.170787 0.000000 10 H 2.175457 3.900825 3.420062 2.492979 0.000000 11 H 3.434484 1.088564 2.145056 4.306608 4.989337 12 H 3.906056 2.145762 1.090293 2.471604 4.304346 13 C 1.421329 1.435998 2.441137 3.920262 3.442859 14 C 2.465125 2.489257 3.736016 5.333167 4.630192 15 H 2.807446 3.409900 4.592018 6.005537 4.936110 16 C 1.437223 3.751716 4.237571 4.640101 2.723884 17 H 2.183752 4.608339 4.856507 4.791809 2.499710 18 H 2.199662 4.212210 4.926648 5.560923 3.700762 19 H 3.437709 2.699879 4.061445 5.928679 5.566458 11 12 13 14 15 11 H 0.000000 12 H 2.489187 0.000000 13 C 2.175776 3.436791 0.000000 14 C 2.705277 4.626598 1.427008 0.000000 15 H 3.665296 5.532122 2.178175 1.088196 0.000000 16 C 4.616045 5.326150 2.450161 2.806864 2.694535 17 H 5.549112 5.922518 3.426057 3.881044 3.743951 18 H 4.922650 6.007977 2.795550 2.681340 2.151998 19 H 2.460163 4.770263 2.167144 1.085313 1.777205 16 17 18 19 16 C 0.000000 17 H 1.089073 0.000000 18 H 1.089803 1.825121 0.000000 19 H 3.890872 4.961113 3.717868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0933741 0.7058771 0.5992889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2563682931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220799004836E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.020779045 -0.017772281 0.021926672 2 8 0.000320884 0.002833112 0.002949071 3 8 -0.032685074 0.020845062 0.029550671 4 6 -0.000457874 -0.003448283 0.001182568 5 6 0.004402580 -0.000209594 0.003782428 6 6 -0.001765123 -0.005622319 -0.006751188 7 6 0.002539267 0.001881833 0.003434925 8 6 -0.002317350 0.003132862 0.000056411 9 1 0.000119677 0.000180316 0.000051942 10 1 0.000259185 -0.000087424 0.000102979 11 1 0.000045176 0.000109946 0.000043464 12 1 0.000145675 -0.000041364 -0.000023481 13 6 -0.003808038 0.000958462 -0.006719743 14 6 0.019687722 0.008208219 -0.020336479 15 1 -0.001218289 -0.000973863 0.001101673 16 6 0.034693523 -0.010306696 -0.028502364 17 1 0.001647844 -0.000659285 -0.001859171 18 1 -0.001452093 0.000594157 0.001152534 19 1 0.000621353 0.000377140 -0.001142913 ------------------------------------------------------------------- Cartesian Forces: Max 0.034693523 RMS 0.010965054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006885 at pt 28 Maximum DWI gradient std dev = 0.003719842 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.88414 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.898020 -0.191057 -0.545628 2 8 0 3.205776 -0.637878 -0.140892 3 8 0 1.306781 1.239486 -0.437830 4 6 0 -3.058571 0.260511 -0.569382 5 6 0 -2.157250 1.195935 -0.112690 6 6 0 -0.937130 0.786979 0.504487 7 6 0 -1.602929 -1.545381 0.156581 8 6 0 -2.773619 -1.125737 -0.431232 9 1 0 -3.990321 0.562997 -1.042004 10 1 0 -2.359505 2.261007 -0.223709 11 1 0 -1.381160 -2.605955 0.260740 12 1 0 -3.499584 -1.849064 -0.803185 13 6 0 -0.646943 -0.594517 0.637346 14 6 0 0.671780 -1.007230 1.025840 15 1 0 1.149928 -0.508236 1.867630 16 6 0 0.140926 1.723353 0.744727 17 1 0 0.000558 2.762550 0.445683 18 1 0 0.769236 1.606466 1.629140 19 1 0 0.880071 -2.072138 1.073961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440030 0.000000 3 O 1.551657 2.686792 0.000000 4 C 4.977175 6.342930 4.475712 0.000000 5 C 4.307714 5.667955 3.479529 1.376940 0.000000 6 C 3.177636 4.428364 2.475452 2.435339 1.427181 7 C 3.818891 4.902621 4.071267 2.430465 2.809731 8 C 4.765598 6.006287 4.716354 1.421959 2.423126 9 H 5.957142 7.351049 5.374193 1.087671 2.150438 10 H 4.923694 6.275567 3.811955 2.147130 1.089775 11 H 4.151504 5.007457 4.743464 3.423366 3.898222 12 H 5.652385 6.845982 5.724838 2.167824 3.398626 13 C 2.835321 3.930774 2.887318 2.828995 2.459532 14 C 2.153907 2.814041 2.755593 4.250578 3.762126 15 H 2.546382 2.877061 2.897289 4.923562 4.214652 16 C 2.901269 3.969009 1.729678 3.755472 2.508974 17 H 3.647856 4.709608 2.192382 4.080298 2.724372 18 H 3.038891 3.755905 2.167024 4.614889 3.430281 19 H 2.682863 2.990297 3.665304 4.863612 4.616683 6 7 8 9 10 6 C 0.000000 7 C 2.450353 0.000000 8 C 2.811894 1.375552 0.000000 9 H 3.429836 3.403161 2.169154 0.000000 10 H 2.173977 3.899437 3.418273 2.492470 0.000000 11 H 3.430536 1.088508 2.146815 4.306636 4.987902 12 H 3.901910 2.147249 1.090218 2.473033 4.304446 13 C 1.417882 1.431498 2.438607 3.916405 3.439229 14 C 2.465682 2.493895 3.742710 5.336363 4.629409 15 H 2.809191 3.403172 4.589150 6.002972 4.935435 16 C 1.448004 3.751208 4.242024 4.648230 2.734793 17 H 2.187601 4.605759 4.856318 4.793576 2.503903 18 H 2.201838 4.210669 4.925636 5.556728 3.694657 19 H 3.435269 2.698953 4.063340 5.928065 5.563716 11 12 13 14 15 11 H 0.000000 12 H 2.488482 0.000000 13 C 2.174119 3.433159 0.000000 14 C 2.712169 4.631878 1.435371 0.000000 15 H 3.659089 5.527119 2.179402 1.089143 0.000000 16 C 4.614531 5.330245 2.450467 2.795874 2.694250 17 H 5.546549 5.922639 3.424309 3.872772 3.747136 18 H 4.923537 6.006640 2.798847 2.684190 2.161890 19 H 2.461596 4.770201 2.169279 1.086154 1.774408 16 17 18 19 16 C 0.000000 17 H 1.090441 0.000000 18 H 1.091156 1.824271 0.000000 19 H 3.880784 4.954038 3.721913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1031639 0.7077483 0.6000548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4960228155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281966767516E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.21D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.11D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.023197327 -0.020048658 0.024315383 2 8 0.000249090 0.003361705 0.003294585 3 8 -0.035069756 0.023341380 0.032168305 4 6 -0.000486186 -0.003582427 0.001438466 5 6 0.004567996 -0.000112129 0.004161182 6 6 -0.001200883 -0.005129848 -0.007651779 7 6 0.002618750 0.001830447 0.003700416 8 6 -0.002526763 0.003214416 0.000194167 9 1 0.000138674 0.000202642 0.000053465 10 1 0.000270701 -0.000083003 0.000116634 11 1 0.000025138 0.000098363 0.000046024 12 1 0.000156364 -0.000051509 -0.000023298 13 6 -0.003271171 0.000270043 -0.007493857 14 6 0.020875418 0.008858936 -0.022040829 15 1 -0.001255166 -0.001035599 0.001022806 16 6 0.037222804 -0.011548529 -0.031108995 17 1 0.001684263 -0.000680563 -0.001877441 18 1 -0.001546206 0.000680353 0.001015473 19 1 0.000744259 0.000413980 -0.001330708 ------------------------------------------------------------------- Cartesian Forces: Max 0.037222804 RMS 0.011931155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007631 at pt 19 Maximum DWI gradient std dev = 0.003119398 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.15334 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.893528 -0.194930 -0.540942 2 8 0 3.205835 -0.636524 -0.139620 3 8 0 1.293604 1.248436 -0.425633 4 6 0 -3.058810 0.258741 -0.568605 5 6 0 -2.154973 1.195907 -0.110572 6 6 0 -0.937560 0.784551 0.500514 7 6 0 -1.601631 -1.544511 0.158445 8 6 0 -2.774895 -1.124154 -0.431091 9 1 0 -3.989470 0.564236 -1.041665 10 1 0 -2.357927 2.260564 -0.222979 11 1 0 -1.381096 -2.605447 0.261032 12 1 0 -3.498675 -1.849397 -0.803305 13 6 0 -0.648400 -0.594511 0.633474 14 6 0 0.682231 -1.002792 1.014642 15 1 0 1.142807 -0.514210 1.873590 16 6 0 0.159576 1.717474 0.728931 17 1 0 0.010396 2.758524 0.434738 18 1 0 0.760539 1.610551 1.635243 19 1 0 0.884787 -2.069645 1.065642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441602 0.000000 3 O 1.567326 2.700279 0.000000 4 C 4.973152 6.342816 4.465808 0.000000 5 C 4.302326 5.665414 3.463337 1.380215 0.000000 6 C 3.171604 4.426845 2.459884 2.432939 1.422932 7 C 3.811384 4.901533 4.064983 2.429751 2.808638 8 C 4.761271 6.007652 4.709766 1.418421 2.422750 9 H 5.952875 7.350370 5.362695 1.087769 2.152051 10 H 4.919900 6.273398 3.794621 2.148950 1.089642 11 H 4.144504 5.007706 4.741091 3.421490 3.897084 12 H 5.646411 6.845583 5.718841 2.166290 3.399896 13 C 2.828483 3.931230 2.879156 2.825440 2.455395 14 C 2.130662 2.799116 2.741568 4.253649 3.761664 15 H 2.548624 2.885145 2.901049 4.920910 4.211502 16 C 2.876883 3.946566 1.684943 3.764242 2.516732 17 H 3.636074 4.697561 2.160377 4.083581 2.725428 18 H 3.046179 3.765496 2.159281 4.612133 3.423451 19 H 2.667064 2.982241 3.660696 4.862521 4.613833 6 7 8 9 10 6 C 0.000000 7 C 2.445921 0.000000 8 C 2.808352 1.378695 0.000000 9 H 3.426516 3.404240 2.167638 0.000000 10 H 2.172441 3.898213 3.416648 2.491929 0.000000 11 H 3.427267 1.088460 2.148474 4.306683 4.986635 12 H 3.898325 2.148649 1.090128 2.474534 4.304633 13 C 1.415311 1.427166 2.436350 3.912996 3.436197 14 C 2.466302 2.498512 3.749212 5.339360 4.628581 15 H 2.810701 3.396349 4.586063 6.000169 4.934583 16 C 1.458160 3.750714 4.246366 4.656132 2.745706 17 H 2.190780 4.603377 4.856201 4.795164 2.507889 18 H 2.203050 4.208943 4.924189 5.551865 3.687864 19 H 3.433184 2.698342 4.065395 5.927602 5.561156 11 12 13 14 15 11 H 0.000000 12 H 2.487683 0.000000 13 C 2.172422 3.429744 0.000000 14 C 2.719145 4.636987 1.443108 0.000000 15 H 3.652903 5.521942 2.180082 1.090245 0.000000 16 C 4.613052 5.334147 2.450962 2.784717 2.693956 17 H 5.544241 5.922775 3.422916 3.864602 3.750125 18 H 4.924398 6.004887 2.801955 2.687163 2.171992 19 H 2.463475 4.770348 2.171048 1.087109 1.771647 16 17 18 19 16 C 0.000000 17 H 1.092057 0.000000 18 H 1.092698 1.822572 0.000000 19 H 3.870605 4.947102 3.726088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1128864 0.7096551 0.6008080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7438005727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346355633917E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.86D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.025064113 -0.021502270 0.026039855 2 8 0.000025517 0.003955760 0.003528625 3 8 -0.035296999 0.024517842 0.033043318 4 6 -0.000464044 -0.003440565 0.001708481 5 6 0.004506114 -0.000009289 0.004317418 6 6 -0.000297275 -0.004350371 -0.008315357 7 6 0.002527398 0.001630834 0.003760759 8 6 -0.002576880 0.003079652 0.000408356 9 1 0.000150480 0.000217518 0.000063263 10 1 0.000269424 -0.000072576 0.000134568 11 1 -0.000002949 0.000077873 0.000055531 12 1 0.000155022 -0.000057651 -0.000013441 13 6 -0.002306674 -0.000426131 -0.008044516 14 6 0.021077687 0.009099013 -0.022975140 15 1 -0.001200553 -0.001042134 0.000844067 16 6 0.037547810 -0.012169399 -0.032035901 17 1 0.001626594 -0.000661353 -0.001805151 18 1 -0.001536189 0.000718730 0.000779686 19 1 0.000859631 0.000434517 -0.001494421 ------------------------------------------------------------------- Cartesian Forces: Max 0.037547810 RMS 0.012313844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007771 at pt 29 Maximum DWI gradient std dev = 0.002779773 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.42254 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.888741 -0.199002 -0.535998 2 8 0 3.205785 -0.634940 -0.138279 3 8 0 1.280749 1.257573 -0.413449 4 6 0 -3.059026 0.257103 -0.567692 5 6 0 -2.152776 1.195928 -0.108430 6 6 0 -0.937482 0.782554 0.496273 7 6 0 -1.600415 -1.543770 0.160290 8 6 0 -2.776159 -1.122683 -0.430825 9 1 0 -3.988578 0.565541 -1.041242 10 1 0 -2.356386 2.260192 -0.222126 11 1 0 -1.381211 -2.605078 0.261405 12 1 0 -3.497807 -1.849748 -0.803334 13 6 0 -0.649296 -0.594839 0.629378 14 6 0 0.692567 -0.998330 1.003157 15 1 0 1.136222 -0.520100 1.878261 16 6 0 0.177847 1.711467 0.713115 17 1 0 0.019627 2.754710 0.424472 18 1 0 0.752112 1.614743 1.639724 19 1 0 0.890133 -2.067086 1.056456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443200 0.000000 3 O 1.583125 2.713502 0.000000 4 C 4.968847 6.342554 4.456274 0.000000 5 C 4.296802 5.662786 3.447597 1.383330 0.000000 6 C 3.164897 4.424772 2.444133 2.430858 1.418972 7 C 3.803607 4.900477 4.059286 2.429125 2.807713 8 C 4.756631 6.008921 4.703660 1.415117 2.422499 9 H 5.948335 7.349515 5.351527 1.087865 2.153532 10 H 4.916020 6.271090 3.777644 2.150693 1.089514 11 H 4.137347 5.008166 4.739360 3.419729 3.896118 12 H 5.640154 6.845160 5.713322 2.164920 3.401197 13 C 2.820713 3.930974 2.871236 2.822336 2.451868 14 C 2.106836 2.784097 2.727972 4.256540 3.761166 15 H 2.549125 2.891836 2.903954 4.918011 4.208230 16 C 2.852601 3.924144 1.640597 3.772663 2.524385 17 H 3.624983 4.685939 2.129309 4.086629 2.726375 18 H 3.052107 3.773974 2.150011 4.608757 3.416112 19 H 2.650069 2.973328 3.656031 4.861642 4.611237 6 7 8 9 10 6 C 0.000000 7 C 2.442159 0.000000 8 C 2.805382 1.381704 0.000000 9 H 3.423483 3.405319 2.166257 0.000000 10 H 2.170899 3.897160 3.415202 2.491354 0.000000 11 H 3.424632 1.088416 2.150014 4.306748 4.985541 12 H 3.895286 2.149952 1.090029 2.476101 4.304910 13 C 1.413499 1.423073 2.434378 3.910020 3.433718 14 C 2.466888 2.503137 3.755507 5.342133 4.627678 15 H 2.811947 3.389469 4.582762 5.997140 4.933555 16 C 1.467603 3.750252 4.250548 4.663692 2.756468 17 H 2.193311 4.601223 4.856143 4.796509 2.511589 18 H 2.203349 4.207054 4.922334 5.546400 3.680469 19 H 3.431388 2.698110 4.067628 5.927300 5.558776 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 C 2.170752 3.426584 0.000000 14 C 2.726241 4.641935 1.450211 0.000000 15 H 3.646755 5.516624 2.180222 1.091485 0.000000 16 C 4.611644 5.337818 2.451576 2.773456 2.693685 17 H 5.542226 5.922912 3.421831 3.856557 3.752955 18 H 4.925212 6.002753 2.804817 2.690151 2.182199 19 H 2.465876 4.770752 2.172498 1.088169 1.768923 16 17 18 19 16 C 0.000000 17 H 1.093940 0.000000 18 H 1.094413 1.820136 0.000000 19 H 3.860400 4.940334 3.730296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1226440 0.7116241 0.6015619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0025733768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410732490244E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.74D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.026341480 -0.022198649 0.027062878 2 8 -0.000332890 0.004597264 0.003669994 3 8 -0.033293791 0.024338966 0.032027400 4 6 -0.000397607 -0.003077722 0.001984217 5 6 0.004274769 0.000082136 0.004270781 6 6 0.000780197 -0.003495416 -0.008747133 7 6 0.002312075 0.001322038 0.003640034 8 6 -0.002484537 0.002781272 0.000687887 9 1 0.000154035 0.000224326 0.000082765 10 1 0.000257076 -0.000058511 0.000158215 11 1 -0.000035288 0.000051781 0.000073294 12 1 0.000141705 -0.000058551 0.000007107 13 6 -0.001087935 -0.001005903 -0.008420148 14 6 0.020464472 0.008944301 -0.023203154 15 1 -0.001072952 -0.001005558 0.000604032 16 6 0.035665605 -0.011988351 -0.031129854 17 1 0.001478246 -0.000599223 -0.001653280 18 1 -0.001435707 0.000710298 0.000503864 19 1 0.000954010 0.000435501 -0.001618898 ------------------------------------------------------------------- Cartesian Forces: Max 0.035665605 RMS 0.012113634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0011037314 Current lowest Hessian eigenvalue = 0.0002120728 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007732 at pt 29 Maximum DWI gradient std dev = 0.002569357 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.69174 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.883519 -0.203352 -0.530672 2 8 0 3.205571 -0.633017 -0.136828 3 8 0 1.268445 1.266854 -0.401411 4 6 0 -3.059208 0.255617 -0.566589 5 6 0 -2.150624 1.195991 -0.106252 6 6 0 -0.936820 0.780901 0.491650 7 6 0 -1.599271 -1.543171 0.162126 8 6 0 -2.777406 -1.121325 -0.430385 9 1 0 -3.987649 0.566930 -1.040646 10 1 0 -2.354870 2.259891 -0.221061 11 1 0 -1.381533 -2.604861 0.261936 12 1 0 -3.497011 -1.850102 -0.803199 13 6 0 -0.649562 -0.595450 0.624914 14 6 0 0.702930 -0.993816 0.991137 15 1 0 1.130253 -0.525975 1.881564 16 6 0 0.195524 1.705472 0.697448 17 1 0 0.028153 2.751195 0.414854 18 1 0 0.744046 1.618983 1.642665 19 1 0 0.896241 -2.064452 1.046173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444834 0.000000 3 O 1.598915 2.726164 0.000000 4 C 4.964120 6.342067 4.447298 0.000000 5 C 4.290991 5.659949 3.432517 1.386267 0.000000 6 C 3.157247 4.421939 2.428354 2.429058 1.415311 7 C 3.795380 4.899414 4.054332 2.428596 2.806960 8 C 4.751522 6.010044 4.698207 1.412068 2.422369 9 H 5.943402 7.348413 5.340884 1.087957 2.154872 10 H 4.911962 6.268534 3.761258 2.152346 1.089395 11 H 4.129896 5.008862 4.738416 3.418096 3.895322 12 H 5.633486 6.844702 5.708452 2.163726 3.402525 13 C 2.811694 3.929848 2.863611 2.819643 2.448888 14 C 2.081953 2.768698 2.714705 4.259258 3.760623 15 H 2.547622 2.896948 2.906081 4.914867 4.204846 16 C 2.828643 3.901914 1.597197 3.780627 2.531780 17 H 3.614658 4.674744 2.099496 4.089368 2.727137 18 H 3.056583 3.781164 2.139448 4.604813 3.408334 19 H 2.631511 2.963359 3.651251 4.860998 4.608900 6 7 8 9 10 6 C 0.000000 7 C 2.439003 0.000000 8 C 2.802922 1.384567 0.000000 9 H 3.420712 3.406396 2.165020 0.000000 10 H 2.169386 3.896286 3.413939 2.490744 0.000000 11 H 3.422560 1.088374 2.151429 4.306834 4.984625 12 H 3.892735 2.151157 1.089925 2.477731 4.305277 13 C 1.412309 1.419259 2.432678 3.907435 3.431723 14 C 2.467364 2.507824 3.761612 5.344680 4.626681 15 H 2.812930 3.382522 4.579230 5.993887 4.932359 16 C 1.476275 3.749872 4.254539 4.670780 2.766866 17 H 2.195252 4.599343 4.856131 4.797516 2.514869 18 H 2.202845 4.205039 4.920107 5.540389 3.672535 19 H 3.429816 2.698306 4.070061 5.927172 5.556577 11 12 13 14 15 11 H 0.000000 12 H 2.485844 0.000000 13 C 2.169163 3.423686 0.000000 14 C 2.733530 4.646760 1.456725 0.000000 15 H 3.640608 5.511156 2.179848 1.092858 0.000000 16 C 4.610396 5.341241 2.452279 2.762222 2.693550 17 H 5.540572 5.923037 3.421031 3.848705 3.755757 18 H 4.925988 6.000281 2.807432 2.693120 2.192505 19 H 2.468871 4.771456 2.173691 1.089339 1.766225 16 17 18 19 16 C 0.000000 17 H 1.096088 0.000000 18 H 1.096263 1.817120 0.000000 19 H 3.850317 4.933822 3.734523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1325237 0.7136850 0.6023284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2741235348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000036 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471953685555E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.77D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.026974262 -0.022236002 0.027314077 2 8 -0.000795406 0.005263815 0.003745802 3 8 -0.029081599 0.022850992 0.029056771 4 6 -0.000296167 -0.002557848 0.002255823 5 6 0.003923859 0.000148892 0.004045432 6 6 0.001863321 -0.002715024 -0.008951955 7 6 0.002023503 0.000945288 0.003365827 8 6 -0.002273195 0.002374000 0.001020359 9 1 0.000148483 0.000222618 0.000112755 10 1 0.000235305 -0.000042842 0.000188382 11 1 -0.000067908 0.000023259 0.000099655 12 1 0.000116880 -0.000053450 0.000039466 13 6 0.000228457 -0.001404792 -0.008667401 14 6 0.019186495 0.008411397 -0.022766571 15 1 -0.000894232 -0.000939994 0.000338719 16 6 0.031662175 -0.010871414 -0.028316113 17 1 0.001247331 -0.000494224 -0.001433295 18 1 -0.001267146 0.000661621 0.000243431 19 1 0.001014104 0.000413709 -0.001691164 ------------------------------------------------------------------- Cartesian Forces: Max 0.031662175 RMS 0.011358726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007635 at pt 29 Maximum DWI gradient std dev = 0.002594673 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 2.96090 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.877664 -0.208123 -0.524802 2 8 0 3.205116 -0.630592 -0.135193 3 8 0 1.257074 1.276241 -0.389752 4 6 0 -3.059342 0.254303 -0.565211 5 6 0 -2.148470 1.196089 -0.104016 6 6 0 -0.935484 0.779488 0.486472 7 6 0 -1.598182 -1.542736 0.163962 8 6 0 -2.778637 -1.120077 -0.429691 9 1 0 -3.986694 0.568430 -1.039738 10 1 0 -2.353365 2.259665 -0.219647 11 1 0 -1.382104 -2.604817 0.262737 12 1 0 -3.496337 -1.850436 -0.802777 13 6 0 -0.649089 -0.596308 0.619850 14 6 0 0.713518 -0.989222 0.978243 15 1 0 1.124973 -0.531983 1.883394 16 6 0 0.212256 1.699744 0.682229 17 1 0 0.035776 2.748132 0.405912 18 1 0 0.736370 1.623255 1.644239 19 1 0 0.903277 -2.061758 1.034472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446515 0.000000 3 O 1.614530 2.737824 0.000000 4 C 4.958780 6.341245 4.439211 0.000000 5 C 4.284697 5.656732 3.418449 1.389011 0.000000 6 C 3.148310 4.418072 2.412849 2.427474 1.411937 7 C 3.786435 4.898282 4.050396 2.428174 2.806384 8 C 4.745719 6.010959 4.693709 1.409284 2.422355 9 H 5.937919 7.346971 5.331096 1.088041 2.156062 10 H 4.907617 6.265575 3.745841 2.153902 1.089287 11 H 4.121946 5.009840 4.738524 3.416605 3.894703 12 H 5.626220 6.844207 5.704526 2.162713 3.403870 13 C 2.800963 3.927615 2.856430 2.817309 2.446388 14 C 2.055358 2.752529 2.701700 4.261816 3.760032 15 H 2.543784 2.900243 2.907631 4.911457 4.201364 16 C 2.805435 3.880188 1.555681 3.787976 2.538676 17 H 3.605305 4.664042 2.071500 4.091701 2.727598 18 H 3.059615 3.786940 2.128067 4.600340 3.400171 19 H 2.610887 2.952087 3.646344 4.860604 4.606830 6 7 8 9 10 6 C 0.000000 7 C 2.436372 0.000000 8 C 2.800879 1.387278 0.000000 9 H 3.418150 3.407478 2.163935 0.000000 10 H 2.167928 3.895601 3.412862 2.490098 0.000000 11 H 3.420972 1.088330 2.152722 4.306951 4.983896 12 H 3.890583 2.152268 1.089821 2.479417 4.305735 13 C 1.411605 1.415746 2.431223 3.905183 3.430145 14 C 2.467667 2.512645 3.767565 5.347010 4.625578 15 H 2.813686 3.375447 4.575412 5.990388 4.931016 16 C 1.484081 3.749661 4.258310 4.677203 2.776563 17 H 2.196677 4.597815 4.856150 4.798048 2.517522 18 H 2.201695 4.202957 4.917554 5.533871 3.664089 19 H 3.428415 2.698975 4.072718 5.927230 5.554568 11 12 13 14 15 11 H 0.000000 12 H 2.484833 0.000000 13 C 2.167705 3.421042 0.000000 14 C 2.741117 4.651516 1.462711 0.000000 15 H 3.634364 5.505483 2.178985 1.094377 0.000000 16 C 4.609468 5.344407 2.453092 2.751259 2.693781 17 H 5.539399 5.923139 3.420539 3.841186 3.758784 18 H 4.926771 5.997519 2.809863 2.696129 2.203012 19 H 2.472539 4.772499 2.174694 1.090644 1.763528 16 17 18 19 16 C 0.000000 17 H 1.098460 0.000000 18 H 1.098184 1.813735 0.000000 19 H 3.840636 4.927747 3.738850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1425929 0.7158757 0.6031193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5588713231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527127546294E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.68D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.026866871 -0.021690375 0.026661022 2 8 -0.001322193 0.005929184 0.003786441 3 8 -0.022819910 0.020174537 0.024212227 4 6 -0.000172138 -0.001943407 0.002510241 5 6 0.003485296 0.000180999 0.003659275 6 6 0.002803551 -0.002090365 -0.008918648 7 6 0.001708465 0.000538758 0.002958483 8 6 -0.001966011 0.001905816 0.001394257 9 1 0.000132578 0.000211660 0.000153799 10 1 0.000205143 -0.000027170 0.000225078 11 1 -0.000096804 -0.000004854 0.000133941 12 1 0.000080861 -0.000042114 0.000085476 13 6 0.001512761 -0.001604703 -0.008815974 14 6 0.017334884 0.007500055 -0.021651937 15 1 -0.000686427 -0.000859113 0.000079012 16 6 0.025748588 -0.008774714 -0.023659206 17 1 0.000948246 -0.000351677 -0.001157886 18 1 -0.001056037 0.000582283 0.000042992 19 1 0.001026017 0.000365199 -0.001698594 ------------------------------------------------------------------- Cartesian Forces: Max 0.026866871 RMS 0.010117216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007337 at pt 29 Maximum DWI gradient std dev = 0.002956356 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 3.22998 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.870897 -0.213536 -0.518187 2 8 0 3.204305 -0.627400 -0.133245 3 8 0 1.247311 1.285680 -0.378891 4 6 0 -3.059414 0.253189 -0.563423 5 6 0 -2.146260 1.196213 -0.101698 6 6 0 -0.933343 0.778201 0.480485 7 6 0 -1.597111 -1.542501 0.165803 8 6 0 -2.779853 -1.118937 -0.428606 9 1 0 -3.985749 0.570066 -1.038287 10 1 0 -2.351868 2.259519 -0.217658 11 1 0 -1.382980 -2.604983 0.263986 12 1 0 -3.495881 -1.850711 -0.801837 13 6 0 -0.647692 -0.597396 0.613812 14 6 0 0.724547 -0.984564 0.964052 15 1 0 1.120482 -0.538383 1.883573 16 6 0 0.227422 1.694722 0.668008 17 1 0 0.042133 2.745776 0.397791 18 1 0 0.729067 1.627576 1.644721 19 1 0 0.911414 -2.059082 1.020922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448255 0.000000 3 O 1.629697 2.747734 0.000000 4 C 4.952559 6.339926 4.432603 0.000000 5 C 4.277664 5.652885 3.406049 1.391522 0.000000 6 C 3.137619 4.412767 2.398190 2.426017 1.408843 7 C 3.776383 4.896983 4.047967 2.427880 2.806008 8 C 4.738907 6.011572 4.690704 1.406790 2.422442 9 H 5.931680 7.345060 5.322764 1.088119 2.157075 10 H 4.902863 6.261988 3.732084 2.155350 1.089193 11 H 4.113213 5.011169 4.740145 3.415286 3.894279 12 H 5.618105 6.843684 5.702079 2.161884 3.405205 13 C 2.787841 3.923886 2.849995 2.815276 2.444319 14 C 2.026237 2.735111 2.689012 4.264219 3.759408 15 H 2.537144 2.901344 2.908957 4.907739 4.197825 16 C 2.783795 3.859545 1.517724 3.794434 2.544666 17 H 3.597349 4.653992 2.046355 4.093472 2.727581 18 H 3.061313 3.791158 2.116713 4.595369 3.391690 19 H 2.587567 2.939246 3.641392 4.860475 4.605062 6 7 8 9 10 6 C 0.000000 7 C 2.434188 0.000000 8 C 2.799138 1.389822 0.000000 9 H 3.415723 3.408572 2.163014 0.000000 10 H 2.166546 3.895133 3.411983 2.489427 0.000000 11 H 3.419792 1.088283 2.153896 4.307117 4.983383 12 H 3.888718 2.153288 1.089722 2.481138 4.306277 13 C 1.411255 1.412562 2.429968 3.903206 3.428925 14 C 2.467747 2.517655 3.773376 5.349123 4.624375 15 H 2.814293 3.368130 4.571195 5.986611 4.929568 16 C 1.490823 3.749766 4.261799 4.682638 2.784984 17 H 2.197668 4.596766 4.856185 4.797902 2.519219 18 H 2.200111 4.200915 4.914725 5.526874 3.655129 19 H 3.427153 2.700145 4.075592 5.927475 5.552784 11 12 13 14 15 11 H 0.000000 12 H 2.483799 0.000000 13 C 2.166432 3.418632 0.000000 14 C 2.749094 4.656242 1.468198 0.000000 15 H 3.627839 5.499495 2.177663 1.096066 0.000000 16 C 4.609131 5.347292 2.454092 2.741049 2.694793 17 H 5.538905 5.923204 3.420427 3.834289 3.762457 18 H 4.927649 5.994523 2.812248 2.699371 2.213963 19 H 2.476934 4.773900 2.175563 1.092128 1.760796 16 17 18 19 16 C 0.000000 17 H 1.100937 0.000000 18 H 1.100056 1.810272 0.000000 19 H 3.831898 4.922459 3.743504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1528572 0.7182430 0.6039445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8543041123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573957455747E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.025862998 -0.020576474 0.024885748 2 8 -0.001860032 0.006557369 0.003823939 3 8 -0.015007212 0.016577031 0.017919467 4 6 -0.000045021 -0.001300387 0.002727404 5 6 0.002976441 0.000172905 0.003124666 6 6 0.003476667 -0.001640096 -0.008614939 7 6 0.001411404 0.000139355 0.002428737 8 6 -0.001588793 0.001419643 0.001795399 9 1 0.000104282 0.000190113 0.000206123 10 1 0.000166981 -0.000012852 0.000266481 11 1 -0.000117545 -0.000029785 0.000173518 12 1 0.000033806 -0.000025134 0.000147840 13 6 0.002640789 -0.001616787 -0.008866699 14 6 0.014935360 0.006183562 -0.019771312 15 1 -0.000472858 -0.000775551 -0.000145378 16 6 0.018455923 -0.005845496 -0.017558412 17 1 0.000608185 -0.000186547 -0.000846934 18 1 -0.000828992 0.000484473 -0.000069292 19 1 0.000973614 0.000284658 -0.001626355 ------------------------------------------------------------------- Cartesian Forces: Max 0.025862998 RMS 0.008539453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006465 at pt 29 Maximum DWI gradient std dev = 0.003683978 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 3.49886 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.862912 -0.219859 -0.510690 2 8 0 3.202965 -0.623025 -0.130772 3 8 0 1.240320 1.295024 -0.369534 4 6 0 -3.059405 0.252329 -0.561025 5 6 0 -2.143958 1.196345 -0.099315 6 6 0 -0.930229 0.776921 0.473384 7 6 0 -1.596003 -1.542533 0.167603 8 6 0 -2.781035 -1.117917 -0.426900 9 1 0 -3.984928 0.571835 -1.035879 10 1 0 -2.350422 2.259468 -0.214745 11 1 0 -1.384222 -2.605418 0.265952 12 1 0 -3.495843 -1.850862 -0.799924 13 6 0 -0.645093 -0.598703 0.606268 14 6 0 0.736074 -0.980044 0.948256 15 1 0 1.116942 -0.545571 1.881870 16 6 0 0.239963 1.691133 0.655717 17 1 0 0.046619 2.744525 0.390829 18 1 0 0.722117 1.631979 1.644513 19 1 0 0.920655 -2.056695 1.005158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450042 0.000000 3 O 1.643903 2.754613 0.000000 4 C 4.945169 6.337874 4.428489 0.000000 5 C 4.269646 5.648069 3.396483 1.393695 0.000000 6 C 3.124678 4.405468 2.385419 2.424580 1.406072 7 C 3.764790 4.895368 4.047836 2.427750 2.805878 8 C 4.730727 6.011728 4.690082 1.404654 2.422600 9 H 5.924512 7.342528 5.316976 1.088193 2.157854 10 H 4.897635 6.257470 3.721228 2.156659 1.089120 11 H 4.103406 5.012940 4.743997 3.414212 3.894101 12 H 5.608929 6.843200 5.702023 2.161240 3.406452 13 C 2.771499 3.918083 2.844850 2.813491 2.442671 14 C 1.994033 2.716122 2.677082 4.266419 3.758811 15 H 2.527232 2.899693 2.910641 4.903698 4.194382 16 C 2.765206 3.840999 1.486189 3.799533 2.549112 17 H 3.591550 4.644887 2.025864 4.094442 2.726854 18 H 3.061964 3.793585 2.106766 4.589961 3.383061 19 H 2.561173 2.924840 3.636754 4.860596 4.603692 6 7 8 9 10 6 C 0.000000 7 C 2.432411 0.000000 8 C 2.797571 1.392132 0.000000 9 H 3.413374 3.409675 2.162285 0.000000 10 H 2.165275 3.894939 3.411330 2.488770 0.000000 11 H 3.418969 1.088231 2.154945 4.307362 4.983144 12 H 3.887020 2.154197 1.089635 2.482808 4.306882 13 C 1.411135 1.409778 2.428841 3.901449 3.428025 14 C 2.467589 2.522776 3.778905 5.350979 4.623145 15 H 2.814912 3.360464 4.566424 5.982553 4.928149 16 C 1.496122 3.750417 4.264886 4.686580 2.791201 17 H 2.198298 4.596401 4.856210 4.796817 2.519486 18 H 2.198389 4.199104 4.911696 5.519482 3.645693 19 H 3.426067 2.701746 4.078554 5.927878 5.551340 11 12 13 14 15 11 H 0.000000 12 H 2.482819 0.000000 13 C 2.165417 3.416439 0.000000 14 C 2.757360 4.660856 1.473092 0.000000 15 H 3.620771 5.493049 2.175949 1.097935 0.000000 16 C 4.609799 5.349847 2.455426 2.732561 2.697293 17 H 5.539385 5.923218 3.420826 3.828640 3.767430 18 H 4.928755 5.991380 2.814811 2.703263 2.225747 19 H 2.481931 4.775578 2.176332 1.093840 1.758024 16 17 18 19 16 C 0.000000 17 H 1.103259 0.000000 18 H 1.101676 1.807147 0.000000 19 H 3.825136 4.918643 3.748934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1631103 0.7208231 0.6048025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1504950449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611409000022E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.55D-06 Max=8.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.34D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.023764669 -0.018828750 0.021720144 2 8 -0.002328393 0.007090540 0.003887815 3 8 -0.006858645 0.012623650 0.011305006 4 6 0.000051368 -0.000714642 0.002876656 5 6 0.002420083 0.000128174 0.002466870 6 6 0.003791924 -0.001324440 -0.008006337 7 6 0.001177768 -0.000209452 0.001787062 8 6 -0.001185337 0.000961363 0.002194227 9 1 0.000061458 0.000156617 0.000268108 10 1 0.000121749 -0.000001540 0.000305975 11 1 -0.000124769 -0.000048320 0.000210848 12 1 -0.000023117 -0.000005064 0.000228330 13 6 0.003451749 -0.001472237 -0.008771249 14 6 0.011994948 0.004430038 -0.016990613 15 1 -0.000283610 -0.000701036 -0.000299253 16 6 0.010991842 -0.002607202 -0.011091963 17 1 0.000280125 -0.000029889 -0.000540382 18 1 -0.000614752 0.000384812 -0.000092392 19 1 0.000840280 0.000167378 -0.001458853 ------------------------------------------------------------------- Cartesian Forces: Max 0.023764669 RMS 0.006891915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004933 at pt 33 Maximum DWI gradient std dev = 0.004420908 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26842 NET REACTION COORDINATE UP TO THIS POINT = 3.76728 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.853668 -0.227191 -0.502589 2 8 0 3.200913 -0.616975 -0.127493 3 8 0 1.237528 1.303990 -0.362439 4 6 0 -3.059329 0.251779 -0.557804 5 6 0 -2.141594 1.196457 -0.096993 6 6 0 -0.926046 0.775583 0.465011 7 6 0 -1.594780 -1.542913 0.169175 8 6 0 -2.782148 -1.117065 -0.424275 9 1 0 -3.984517 0.573612 -1.031902 10 1 0 -2.349169 2.259522 -0.210544 11 1 0 -1.385811 -2.606173 0.268893 12 1 0 -3.496583 -1.850800 -0.796278 13 6 0 -0.641085 -0.600178 0.596729 14 6 0 0.747535 -0.976338 0.931341 15 1 0 1.114454 -0.554022 1.878329 16 6 0 0.248689 1.689820 0.646410 17 1 0 0.048600 2.744787 0.385446 18 1 0 0.715548 1.636493 1.644107 19 1 0 0.930292 -2.055285 0.987567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451792 0.000000 3 O 1.656437 2.756843 0.000000 4 C 4.936597 6.334866 4.428125 0.000000 5 C 4.260680 5.641972 3.391237 1.395350 0.000000 6 C 3.109439 4.395687 2.375908 2.423101 1.403760 7 C 3.751558 4.893265 4.050856 2.427822 2.806065 8 C 4.721101 6.011255 4.692880 1.402994 2.422769 9 H 5.916575 7.339336 5.315203 1.088264 2.158322 10 H 4.892123 6.251763 3.714903 2.157765 1.089077 11 H 4.092550 5.015184 4.750775 3.413500 3.894236 12 H 5.598888 6.842956 5.705499 2.160763 3.407458 13 C 2.751619 3.909696 2.841662 2.811882 2.441449 14 C 1.959823 2.696171 2.667181 4.268259 3.758400 15 H 2.514364 2.894926 2.913485 4.899441 4.191411 16 C 2.751560 3.825683 1.464391 3.802773 2.551374 17 H 3.588805 4.636984 2.012157 4.094391 2.725257 18 H 3.062178 3.793906 2.099820 4.584271 3.374658 19 H 2.532808 2.909951 3.633406 4.860842 4.602888 6 7 8 9 10 6 C 0.000000 7 C 2.431080 0.000000 8 C 2.796080 1.394049 0.000000 9 H 3.411127 3.410734 2.161780 0.000000 10 H 2.164193 3.895100 3.410937 2.488229 0.000000 11 H 3.418497 1.088179 2.155848 4.307711 4.983263 12 H 3.885408 2.154936 1.089573 2.484225 4.307481 13 C 1.411124 1.407511 2.427710 3.899841 3.427408 14 C 2.467298 2.527517 3.783670 5.352474 4.622149 15 H 2.815840 3.352471 4.560977 5.978337 4.927079 16 C 1.499579 3.751893 4.267429 4.688570 2.794243 17 H 2.198643 4.596939 4.856201 4.794675 2.517932 18 H 2.196876 4.197817 4.908581 5.511928 3.635984 19 H 3.425327 2.703383 4.081148 5.928297 5.550486 11 12 13 14 15 11 H 0.000000 12 H 2.482043 0.000000 13 C 2.164743 3.414439 0.000000 14 C 2.765206 4.664964 1.477066 0.000000 15 H 3.612884 5.486057 2.174062 1.099894 0.000000 16 C 4.611905 5.352047 2.457287 2.727349 2.702222 17 H 5.541110 5.923193 3.421856 3.825348 3.774505 18 H 4.930227 5.988216 2.817827 2.708495 2.238826 19 H 2.486826 4.777148 2.176997 1.095759 1.755325 16 17 18 19 16 C 0.000000 17 H 1.105031 0.000000 18 H 1.102814 1.804816 0.000000 19 H 3.821883 4.917380 3.755847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1727005 0.7235781 0.6056584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4253049451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= 0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640297561878E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.020515323 -0.016378768 0.017128960 2 8 -0.002616741 0.007448692 0.003982822 3 8 -0.000331011 0.009172101 0.006181885 4 6 0.000069886 -0.000293668 0.002927370 5 6 0.001881057 0.000067048 0.001762613 6 6 0.003735033 -0.001059319 -0.007131219 7 6 0.001036798 -0.000456754 0.001072238 8 6 -0.000841680 0.000581431 0.002526177 9 1 0.000005922 0.000113168 0.000333012 10 1 0.000074533 0.000004369 0.000328344 11 1 -0.000113713 -0.000057004 0.000229639 12 1 -0.000084525 0.000012304 0.000320942 13 6 0.003741645 -0.001227958 -0.008411764 14 6 0.008662445 0.002317139 -0.013333968 15 1 -0.000156437 -0.000643136 -0.000345525 16 6 0.005226955 -0.000001045 -0.006004307 17 1 0.000042542 0.000076935 -0.000305381 18 1 -0.000442812 0.000303634 -0.000064265 19 1 0.000625427 0.000020833 -0.001197574 ------------------------------------------------------------------- Cartesian Forces: Max 0.020515323 RMS 0.005437558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003004 at pt 33 Maximum DWI gradient std dev = 0.004160642 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 4.03530 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.843669 -0.235206 -0.494818 2 8 0 3.198093 -0.608874 -0.123143 3 8 0 1.239458 1.312424 -0.357429 4 6 0 -3.059285 0.251508 -0.553627 5 6 0 -2.139234 1.196524 -0.094957 6 6 0 -0.920910 0.774239 0.455513 7 6 0 -1.593360 -1.543679 0.170176 8 6 0 -2.783214 -1.116432 -0.420502 9 1 0 -3.984966 0.575150 -1.025692 10 1 0 -2.348296 2.259651 -0.205014 11 1 0 -1.387530 -2.607233 0.272710 12 1 0 -3.498561 -1.850498 -0.790010 13 6 0 -0.635906 -0.601719 0.585180 14 6 0 0.757579 -0.974631 0.915032 15 1 0 1.112606 -0.564177 1.873815 16 6 0 0.253679 1.690938 0.640009 17 1 0 0.048263 2.746531 0.381407 18 1 0 0.709315 1.641212 1.643774 19 1 0 0.938627 -2.055929 0.969773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453353 0.000000 3 O 1.667065 2.753639 0.000000 4 C 4.927404 6.330905 4.432068 0.000000 5 C 4.251266 5.634476 3.390853 1.396398 0.000000 6 C 3.092735 4.383381 2.370170 2.421623 1.402018 7 C 3.737310 4.890595 4.057160 2.428070 2.806596 8 C 4.710640 6.010164 4.699490 1.401854 2.422902 9 H 5.908595 7.335724 5.318341 1.088336 2.158495 10 H 4.886806 6.244803 3.713818 2.158629 1.089063 11 H 4.081208 5.017777 4.760446 3.413209 3.894714 12 H 5.588893 6.843356 5.713145 2.160387 3.408110 13 C 2.729289 3.898887 2.840677 2.810275 2.440545 14 C 1.927179 2.677255 2.661199 4.269523 3.758393 15 H 2.500620 2.887749 2.918248 4.895150 4.189343 16 C 2.743344 3.813281 1.452555 3.804268 2.551598 17 H 3.589151 4.629766 2.005364 4.093444 2.722974 18 H 3.062888 3.791952 2.096179 4.578449 3.366773 19 H 2.505825 2.897175 3.632872 4.860896 4.602752 6 7 8 9 10 6 C 0.000000 7 C 2.430298 0.000000 8 C 2.794676 1.395419 0.000000 9 H 3.409111 3.411644 2.161460 0.000000 10 H 2.163371 3.895640 3.410795 2.487920 0.000000 11 H 3.418406 1.088130 2.156609 4.308141 4.983758 12 H 3.883923 2.155432 1.089546 2.485137 4.307976 13 C 1.411135 1.405786 2.426367 3.898222 3.426970 14 C 2.467190 2.530916 3.786947 5.353500 4.621855 15 H 2.817468 3.344258 4.554810 5.974149 4.926802 16 C 1.501345 3.754336 4.269511 4.688886 2.794239 17 H 2.198801 4.598417 4.856213 4.791843 2.514843 18 H 2.195732 4.197300 4.905466 5.504435 3.626219 19 H 3.425228 2.704202 4.082599 5.928425 5.550515 11 12 13 14 15 11 H 0.000000 12 H 2.481627 0.000000 13 C 2.164408 3.412534 0.000000 14 C 2.771184 4.667873 1.479752 0.000000 15 H 3.603928 5.478453 2.172392 1.101719 0.000000 16 C 4.615490 5.354067 2.459805 2.726685 2.710272 17 H 5.544015 5.923247 3.423505 3.825562 3.784295 18 H 4.932125 5.985112 2.821521 2.715885 2.253731 19 H 2.490148 4.777831 2.177565 1.097716 1.752965 16 17 18 19 16 C 0.000000 17 H 1.106050 0.000000 18 H 1.103458 1.803410 0.000000 19 H 3.823206 4.919607 3.765065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1807715 0.7263716 0.6064462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6553857973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000042 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662553067798E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.016485790 -0.013365405 0.011765676 2 8 -0.002646955 0.007576772 0.004052321 3 8 0.003377796 0.006720353 0.003572632 4 6 -0.000016792 -0.000091750 0.002886548 5 6 0.001452002 0.000017422 0.001125160 6 6 0.003409386 -0.000785921 -0.006155639 7 6 0.000945899 -0.000577851 0.000366055 8 6 -0.000664952 0.000303823 0.002707015 9 1 -0.000051865 0.000069203 0.000389660 10 1 0.000036583 0.000003316 0.000315116 11 1 -0.000085862 -0.000055245 0.000210348 12 1 -0.000140128 0.000021308 0.000405031 13 6 0.003416436 -0.000966584 -0.007647996 14 6 0.005371507 0.000180839 -0.009292532 15 1 -0.000111717 -0.000597818 -0.000285628 16 6 0.002212187 0.001301170 -0.003294384 17 1 -0.000059076 0.000117470 -0.000192119 18 1 -0.000328031 0.000250638 -0.000040136 19 1 0.000369372 -0.000121741 -0.000887128 ------------------------------------------------------------------- Cartesian Forces: Max 0.016485790 RMS 0.004221876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001739 at pt 33 Maximum DWI gradient std dev = 0.003462607 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26813 NET REACTION COORDINATE UP TO THIS POINT = 4.30342 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.833665 -0.243347 -0.488470 2 8 0 3.194622 -0.598436 -0.117520 3 8 0 1.245414 1.320452 -0.353216 4 6 0 -3.059481 0.251369 -0.548376 5 6 0 -2.136856 1.196540 -0.093402 6 6 0 -0.915029 0.773005 0.445045 7 6 0 -1.591748 -1.544798 0.170242 8 6 0 -2.784470 -1.116044 -0.415496 9 1 0 -3.986730 0.576283 -1.016642 10 1 0 -2.347811 2.259780 -0.198679 11 1 0 -1.389044 -2.608522 0.276691 12 1 0 -3.502217 -1.850039 -0.780476 13 6 0 -0.630275 -0.603268 0.572156 14 6 0 0.764875 -0.975996 0.901246 15 1 0 1.110378 -0.576381 1.869720 16 6 0 0.256597 1.693655 0.635026 17 1 0 0.046866 2.749163 0.377430 18 1 0 0.703156 1.646339 1.643383 19 1 0 0.943873 -2.059506 0.953619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454611 0.000000 3 O 1.676247 2.745377 0.000000 4 C 4.918457 6.326264 4.439950 0.000000 5 C 4.241980 5.625582 3.394497 1.396993 0.000000 6 C 3.075669 4.368816 2.367369 2.420261 1.400774 7 C 3.723054 4.887508 4.066098 2.428347 2.807416 8 C 4.700436 6.008848 4.709603 1.401108 2.423054 9 H 5.901505 7.332135 5.326280 1.088408 2.158501 10 H 4.882045 6.236549 3.717188 2.159278 1.089066 11 H 4.070059 5.020542 4.772211 3.413220 3.895470 12 H 5.580176 6.844974 5.724908 2.160046 3.408508 13 C 2.706561 3.886581 2.841694 2.808388 2.439685 14 C 1.900105 2.661598 2.660502 4.270074 3.758894 15 H 2.488999 2.879876 2.925347 4.890816 4.188272 16 C 2.738862 3.801579 1.446950 3.804866 2.550754 17 H 3.591316 4.621662 2.002892 4.092125 2.720471 18 H 3.064925 3.787770 2.094434 4.572438 3.359227 19 H 2.483905 2.889279 3.636326 4.860348 4.603149 6 7 8 9 10 6 C 0.000000 7 C 2.430159 0.000000 8 C 2.793536 1.396248 0.000000 9 H 3.407430 3.412275 2.161197 0.000000 10 H 2.162810 3.896479 3.410846 2.487827 0.000000 11 H 3.418736 1.088085 2.157274 4.308557 4.984534 12 H 3.882757 2.155674 1.089550 2.485471 4.308336 13 C 1.411159 1.404437 2.424655 3.896333 3.426538 14 C 2.467631 2.532108 3.788308 5.354028 4.622651 15 H 2.820073 3.335796 4.547888 5.969944 4.927591 16 C 1.502131 3.757656 4.271545 4.688534 2.792579 17 H 2.198867 4.600661 4.856441 4.789023 2.511149 18 H 2.194823 4.197628 4.902375 5.496889 3.616338 19 H 3.425972 2.703327 4.082297 5.927914 5.551505 11 12 13 14 15 11 H 0.000000 12 H 2.481612 0.000000 13 C 2.164272 3.410587 0.000000 14 C 2.773911 4.669070 1.481105 0.000000 15 H 3.593668 5.470079 2.171236 1.103179 0.000000 16 C 4.620094 5.356313 2.462997 2.730615 2.721484 17 H 5.547682 5.923630 3.425673 3.829717 3.797003 18 H 4.934470 5.982049 2.826004 2.726026 2.271023 19 H 2.490413 4.776890 2.178092 1.099444 1.751177 16 17 18 19 16 C 0.000000 17 H 1.106544 0.000000 18 H 1.103829 1.802658 0.000000 19 H 3.828847 4.925435 3.777169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1869706 0.7290435 0.6071006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8327052285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000125 -0.000079 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679847848255E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.012360570 -0.010204361 0.006814676 2 8 -0.002432826 0.007471172 0.003999650 3 8 0.004896376 0.004988551 0.002725467 4 6 -0.000191414 -0.000043592 0.002800792 5 6 0.001161429 -0.000015749 0.000604647 6 6 0.002954336 -0.000536865 -0.005236150 7 6 0.000793835 -0.000598470 -0.000240038 8 6 -0.000700884 0.000110052 0.002694177 9 1 -0.000098950 0.000037158 0.000429520 10 1 0.000018436 -0.000002453 0.000259862 11 1 -0.000051882 -0.000047936 0.000147589 12 1 -0.000181150 0.000023479 0.000454093 13 6 0.002644994 -0.000763041 -0.006458409 14 6 0.002658627 -0.001483083 -0.005702297 15 1 -0.000122982 -0.000548916 -0.000181302 16 6 0.001189255 0.001510020 -0.002296844 17 1 -0.000058001 0.000108672 -0.000177758 18 1 -0.000257935 0.000213867 -0.000038667 19 1 0.000139306 -0.000218505 -0.000599004 ------------------------------------------------------------------- Cartesian Forces: Max 0.012360570 RMS 0.003227413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001003 at pt 33 Maximum DWI gradient std dev = 0.003486963 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 4.57160 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.824409 -0.251011 -0.484200 2 8 0 3.190802 -0.585609 -0.110643 3 8 0 1.254496 1.327931 -0.348689 4 6 0 -3.060208 0.251235 -0.541944 5 6 0 -2.134397 1.196491 -0.092517 6 6 0 -0.908690 0.771919 0.433817 7 6 0 -1.590204 -1.546197 0.169125 8 6 0 -2.786361 -1.115914 -0.409399 9 1 0 -3.990120 0.577102 -1.004411 10 1 0 -2.347399 2.259823 -0.192679 11 1 0 -1.390118 -2.609973 0.279564 12 1 0 -3.507845 -1.849514 -0.767802 13 6 0 -0.625127 -0.604868 0.558765 14 6 0 0.768806 -0.980647 0.890966 15 1 0 1.106958 -0.590397 1.866926 16 6 0 0.259044 1.696839 0.630084 17 1 0 0.045824 2.751861 0.372106 18 1 0 0.696883 1.651834 1.642679 19 1 0 0.945203 -2.066025 0.940166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455517 0.000000 3 O 1.684109 2.732688 0.000000 4 C 4.910710 6.321507 4.451212 0.000000 5 C 4.233300 5.615510 3.401102 1.397362 0.000000 6 C 3.059244 4.352603 2.366609 2.419142 1.399873 7 C 3.709976 4.884569 4.076893 2.428434 2.808369 8 C 4.691786 6.008074 4.722773 1.400592 2.423363 9 H 5.896197 7.329144 5.338512 1.088486 2.158449 10 H 4.877834 6.226948 3.723763 2.159747 1.089071 11 H 4.059707 5.023459 4.784952 3.413296 3.896353 12 H 5.573919 6.848444 5.740357 2.159754 3.408888 13 C 2.685743 3.874247 2.844673 2.806082 2.438639 14 C 1.880891 2.650536 2.664989 4.269907 3.759754 15 H 2.481474 2.872840 2.934399 4.886335 4.187931 16 C 2.736077 3.788595 1.443958 3.805371 2.549717 17 H 3.593587 4.611143 2.002001 4.090972 2.718163 18 H 3.068509 3.781524 2.093177 4.566179 3.351774 19 H 2.469028 2.887654 3.643589 4.858977 4.603736 6 7 8 9 10 6 C 0.000000 7 C 2.430675 0.000000 8 C 2.792950 1.396647 0.000000 9 H 3.406121 3.412503 2.160874 0.000000 10 H 2.162461 3.897439 3.411049 2.487768 0.000000 11 H 3.419468 1.088050 2.157864 4.308834 4.985410 12 H 3.882190 2.155732 1.089569 2.485365 4.308602 13 C 1.411227 1.403315 2.422694 3.894066 3.425981 14 C 2.468697 2.530974 3.787936 5.354102 4.624463 15 H 2.823569 3.327276 4.540458 5.965554 4.929331 16 C 1.502532 3.761579 4.273943 4.688366 2.790597 17 H 2.198881 4.603378 4.857129 4.786775 2.507708 18 H 2.193961 4.198753 4.899433 5.489092 3.606362 19 H 3.427424 2.700559 4.080271 5.926628 5.553155 11 12 13 14 15 11 H 0.000000 12 H 2.481943 0.000000 13 C 2.164165 3.408664 0.000000 14 C 2.772989 4.668638 1.481423 0.000000 15 H 3.582429 5.461096 2.170624 1.104146 0.000000 16 C 4.625065 5.359119 2.466718 2.738037 2.734992 17 H 5.551554 5.924576 3.428213 3.837125 3.811978 18 H 4.937272 5.979096 2.831128 2.738649 2.290425 19 H 2.487167 4.774272 2.178619 1.100719 1.750008 16 17 18 19 16 C 0.000000 17 H 1.106836 0.000000 18 H 1.104118 1.802302 0.000000 19 H 3.837461 4.933923 3.791789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1916210 0.7313930 0.6075507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9583162729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000211 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693508107625E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.67D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.008773067 -0.007421334 0.003287740 2 8 -0.002043243 0.007143183 0.003774563 3 8 0.005299227 0.003595133 0.002495837 4 6 -0.000415751 -0.000037774 0.002700146 5 6 0.000966690 -0.000049597 0.000188468 6 6 0.002458711 -0.000384706 -0.004414559 7 6 0.000516017 -0.000562539 -0.000663549 8 6 -0.000895295 -0.000012155 0.002518438 9 1 -0.000128769 0.000023147 0.000449091 10 1 0.000021810 -0.000007871 0.000174820 11 1 -0.000026914 -0.000042203 0.000060425 12 1 -0.000203929 0.000025346 0.000454673 13 6 0.001757361 -0.000651515 -0.005057718 14 6 0.000878575 -0.002327381 -0.003248658 15 1 -0.000139773 -0.000481635 -0.000098651 16 6 0.000970683 0.001189983 -0.001983608 17 1 -0.000017802 0.000074945 -0.000199087 18 1 -0.000211829 0.000177250 -0.000048435 19 1 -0.000012703 -0.000250277 -0.000389936 ------------------------------------------------------------------- Cartesian Forces: Max 0.008773067 RMS 0.002495806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003267517 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.83981 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.816482 -0.257781 -0.481866 2 8 0 3.187103 -0.570803 -0.102839 3 8 0 1.265849 1.334392 -0.343532 4 6 0 -3.061760 0.251118 -0.534370 5 6 0 -2.131861 1.196334 -0.092477 6 6 0 -0.902315 0.770854 0.422260 7 6 0 -1.589212 -1.547772 0.166879 8 6 0 -2.789328 -1.115988 -0.402554 9 1 0 -3.995193 0.577938 -0.989199 10 1 0 -2.346516 2.259732 -0.188375 11 1 0 -1.390886 -2.611558 0.280177 12 1 0 -3.515414 -1.848896 -0.753034 13 6 0 -0.621171 -0.606638 0.546215 14 6 0 0.769831 -0.987605 0.883648 15 1 0 1.102434 -0.605179 1.865204 16 6 0 0.261721 1.699581 0.624637 17 1 0 0.045903 2.753907 0.364895 18 1 0 0.690532 1.657262 1.641515 19 1 0 0.943265 -2.074422 0.929201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456106 0.000000 3 O 1.690369 2.716416 0.000000 4 C 4.904995 6.317441 4.465209 0.000000 5 C 4.225576 5.604843 3.409769 1.397645 0.000000 6 C 3.044239 4.335794 2.367477 2.418360 1.399204 7 C 3.699149 4.882664 4.088858 2.428200 2.809244 8 C 4.685755 6.008726 4.738386 1.400205 2.423890 9 H 5.893334 7.327388 5.354220 1.088567 2.158362 10 H 4.873865 6.216123 3.732225 2.160050 1.089077 11 H 4.050702 5.026865 4.797684 3.413241 3.897172 12 H 5.570844 6.854197 5.758601 2.159555 3.409396 13 C 2.668483 3.863354 2.849577 2.803549 2.437380 14 C 1.868890 2.643877 2.672765 4.269227 3.760616 15 H 2.477759 2.867093 2.944003 4.881773 4.187915 16 C 2.733660 3.773821 1.441869 3.806161 2.548871 17 H 3.594749 4.597783 2.001290 4.090256 2.716226 18 H 3.073093 3.773580 2.091804 4.559760 3.344412 19 H 2.460448 2.891503 3.652934 4.856995 4.604136 6 7 8 9 10 6 C 0.000000 7 C 2.431681 0.000000 8 C 2.793082 1.396771 0.000000 9 H 3.405191 3.412317 2.160474 0.000000 10 H 2.162256 3.898308 3.411369 2.487546 0.000000 11 H 3.420467 1.088030 2.158353 4.308899 4.986204 12 H 3.882356 2.155730 1.089583 2.485053 4.308827 13 C 1.411343 1.402403 2.420849 3.891625 3.425276 14 C 2.470046 2.528365 3.786610 5.353871 4.626667 15 H 2.827467 3.319299 4.533152 5.960972 4.931547 16 C 1.502821 3.765740 4.276850 4.688695 2.788845 17 H 2.198843 4.606219 4.858354 4.785276 2.504792 18 H 2.193049 4.200479 4.896791 5.481023 3.596544 19 H 3.429103 2.696652 4.077305 5.924833 5.554865 11 12 13 14 15 11 H 0.000000 12 H 2.482498 0.000000 13 C 2.164011 3.407037 0.000000 14 C 2.769495 4.667320 1.481176 0.000000 15 H 3.571346 5.452203 2.170379 1.104684 0.000000 16 C 4.629868 5.362501 2.470687 2.747040 2.749131 17 H 5.555156 5.926090 3.430908 3.846049 3.827616 18 H 4.940482 5.976369 2.836457 2.752448 2.310484 19 H 2.481533 4.770806 2.179112 1.101511 1.749318 16 17 18 19 16 C 0.000000 17 H 1.107090 0.000000 18 H 1.104405 1.802204 0.000000 19 H 3.847124 4.943326 3.807457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1956511 0.7332194 0.6077309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0398257034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000277 -0.000172 0.000133 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704632405930E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005963942 -0.005315187 0.001355712 2 8 -0.001559869 0.006619324 0.003421329 3 8 0.005155766 0.002453896 0.002319768 4 6 -0.000644507 -0.000006884 0.002576210 5 6 0.000812914 -0.000091222 -0.000130624 6 6 0.001973503 -0.000344139 -0.003684396 7 6 0.000163550 -0.000502411 -0.000869536 8 6 -0.001131920 -0.000057242 0.002267500 9 1 -0.000142414 0.000023554 0.000448158 10 1 0.000037492 -0.000009613 0.000084675 11 1 -0.000020209 -0.000040108 -0.000018312 12 1 -0.000211025 0.000029611 0.000418470 13 6 0.001019338 -0.000614601 -0.003789075 14 6 -0.000021256 -0.002433684 -0.001975792 15 1 -0.000137271 -0.000400345 -0.000059540 16 6 0.000910527 0.000748142 -0.001823820 17 1 0.000018102 0.000036818 -0.000212308 18 1 -0.000177823 0.000137542 -0.000059255 19 1 -0.000080955 -0.000233453 -0.000269163 ------------------------------------------------------------------- Cartesian Forces: Max 0.006619324 RMS 0.001989317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003173524 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26851 NET REACTION COORDINATE UP TO THIS POINT = 5.10832 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.810155 -0.263601 -0.480788 2 8 0 3.183985 -0.554615 -0.094464 3 8 0 1.278625 1.339556 -0.337898 4 6 0 -3.064349 0.251143 -0.525786 5 6 0 -2.129319 1.196027 -0.093335 6 6 0 -0.896268 0.769595 0.410744 7 6 0 -1.589196 -1.549435 0.163831 8 6 0 -2.793629 -1.116110 -0.395214 9 1 0 -4.001833 0.579164 -0.971522 10 1 0 -2.344735 2.259523 -0.186581 11 1 0 -1.391864 -2.613281 0.278280 12 1 0 -3.524717 -1.848049 -0.737224 13 6 0 -0.618576 -0.608710 0.534957 14 6 0 0.769019 -0.995536 0.877856 15 1 0 1.097337 -0.619709 1.863724 16 6 0 0.264663 1.701424 0.618647 17 1 0 0.047073 2.754947 0.356072 18 1 0 0.684144 1.662163 1.639859 19 1 0 0.939475 -2.083433 0.919615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456484 0.000000 3 O 1.695009 2.697692 0.000000 4 C 4.901813 6.314821 4.481224 0.000000 5 C 4.219015 5.594278 3.419722 1.397891 0.000000 6 C 3.031014 4.319401 2.369700 2.417945 1.398698 7 C 3.691136 4.882586 4.101512 2.427701 2.809881 8 C 4.682832 6.011456 4.755716 1.399900 2.424545 9 H 5.893239 7.327391 5.372421 1.088648 2.158249 10 H 4.869890 6.204402 3.741387 2.160206 1.089092 11 H 4.043526 5.031445 4.810001 3.413013 3.897790 12 H 5.571094 6.862419 5.778615 2.159457 3.410005 13 C 2.655103 3.854681 2.856045 2.801130 2.436016 14 C 1.861614 2.640432 2.681495 4.268387 3.761187 15 H 2.476219 2.862313 2.952748 4.877271 4.187874 16 C 2.731049 3.757750 1.440155 3.807278 2.548234 17 H 3.594499 4.582183 2.000412 4.089945 2.714568 18 H 3.077924 3.764464 2.090217 4.553262 3.337188 19 H 2.455809 2.898873 3.662406 4.854899 4.604175 6 7 8 9 10 6 C 0.000000 7 C 2.432903 0.000000 8 C 2.793821 1.396768 0.000000 9 H 3.404623 3.411858 2.160056 0.000000 10 H 2.162115 3.898947 3.411734 2.487109 0.000000 11 H 3.421552 1.088029 2.158718 4.308788 4.986811 12 H 3.883123 2.155762 1.089585 2.484734 4.309027 13 C 1.411477 1.401714 2.419407 3.889339 3.424472 14 C 2.471247 2.525433 3.785196 5.353588 4.628596 15 H 2.831214 3.312324 4.526459 5.956295 4.933719 16 C 1.503093 3.769846 4.280136 4.689466 2.787261 17 H 2.198750 4.608908 4.859948 4.784367 2.502132 18 H 2.192054 4.202511 4.894408 5.472712 3.587037 19 H 3.430550 2.692683 4.074378 5.923035 5.556165 11 12 13 14 15 11 H 0.000000 12 H 2.483121 0.000000 13 C 2.163831 3.405887 0.000000 14 C 2.765141 4.665986 1.480754 0.000000 15 H 3.561473 5.444000 2.170276 1.104977 0.000000 16 C 4.634287 5.366242 2.474639 2.755932 2.762466 17 H 5.558279 5.927947 3.433551 3.854814 3.842443 18 H 4.944000 5.973829 2.841611 2.766084 2.329760 19 H 2.475317 4.767550 2.179516 1.101961 1.748929 16 17 18 19 16 C 0.000000 17 H 1.107339 0.000000 18 H 1.104708 1.802261 0.000000 19 H 3.856306 4.952159 3.822753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2000979 0.7344160 0.6075988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0886444862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000319 -0.000190 0.000111 Rot= 1.000000 -0.000024 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713915030297E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=6.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003792648 -0.003823197 0.000506344 2 8 -0.001053693 0.005945623 0.003024732 3 8 0.004678964 0.001585676 0.002080381 4 6 -0.000831893 0.000056673 0.002411031 5 6 0.000664016 -0.000127059 -0.000346070 6 6 0.001529993 -0.000366553 -0.003054675 7 6 -0.000171782 -0.000432405 -0.000896192 8 6 -0.001319972 -0.000035436 0.002022742 9 1 -0.000143619 0.000030498 0.000429306 10 1 0.000052714 -0.000008840 0.000011505 11 1 -0.000029290 -0.000038053 -0.000067561 12 1 -0.000208477 0.000035081 0.000369977 13 6 0.000509538 -0.000611114 -0.002849847 14 6 -0.000366932 -0.002161810 -0.001443991 15 1 -0.000122743 -0.000321684 -0.000050091 16 6 0.000816928 0.000364653 -0.001665276 17 1 0.000036291 0.000005319 -0.000207303 18 1 -0.000151829 0.000099765 -0.000066812 19 1 -0.000095566 -0.000197137 -0.000208202 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945623 RMS 0.001618214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003640385 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26877 NET REACTION COORDINATE UP TO THIS POINT = 5.37709 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.805593 -0.268577 -0.480328 2 8 0 3.181816 -0.537615 -0.085702 3 8 0 1.292005 1.343428 -0.332041 4 6 0 -3.068063 0.251459 -0.516361 5 6 0 -2.126895 1.195582 -0.095004 6 6 0 -0.890774 0.767981 0.399400 7 6 0 -1.590388 -1.551118 0.160362 8 6 0 -2.799346 -1.116087 -0.387408 9 1 0 -4.009851 0.581031 -0.951939 10 1 0 -2.341995 2.259254 -0.187318 11 1 0 -1.393652 -2.615129 0.274433 12 1 0 -3.535616 -1.846817 -0.720757 13 6 0 -0.617154 -0.611169 0.524706 14 6 0 0.767265 -1.003598 0.872368 15 1 0 1.091973 -0.633556 1.861836 16 6 0 0.267640 1.702267 0.612231 17 1 0 0.048912 2.754934 0.346177 18 1 0 0.677647 1.666280 1.637743 19 1 0 0.934968 -2.092323 0.910320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456744 0.000000 3 O 1.698329 2.677758 0.000000 4 C 4.901455 6.314198 4.498506 0.000000 5 C 4.213870 5.584485 3.430295 1.398108 0.000000 6 C 3.019730 4.304172 2.372903 2.417850 1.398311 7 C 3.686202 4.884841 4.114492 2.427089 2.810234 8 C 4.683200 6.016640 4.774037 1.399650 2.425181 9 H 5.896070 7.329517 5.392143 1.088720 2.158132 10 H 4.866032 6.192358 3.750418 2.160251 1.089122 11 H 4.038705 5.037924 4.821901 3.412672 3.898160 12 H 5.574689 6.873223 5.799542 2.159433 3.410609 13 C 2.645216 3.848400 2.863451 2.799089 2.434689 14 C 1.856925 2.639147 2.689699 4.267725 3.761431 15 H 2.475520 2.858243 2.959996 4.872881 4.187611 16 C 2.728225 3.741203 1.438658 3.808606 2.547687 17 H 3.593140 4.565357 1.999402 4.089852 2.712997 18 H 3.082558 3.754767 2.088473 4.546672 3.330079 19 H 2.453149 2.908178 3.670874 4.853142 4.603912 6 7 8 9 10 6 C 0.000000 7 C 2.434095 0.000000 8 C 2.794892 1.396740 0.000000 9 H 3.404366 3.411316 2.159683 0.000000 10 H 2.161985 3.899325 3.412057 2.486528 0.000000 11 H 3.422562 1.088042 2.158966 4.308587 4.987201 12 H 3.884213 2.155857 1.089579 2.484511 4.309189 13 C 1.411603 1.401226 2.418440 3.887443 3.423651 14 C 2.472101 2.522946 3.784230 5.353502 4.629971 15 H 2.834486 3.306357 4.520431 5.951568 4.935537 16 C 1.503367 3.773721 4.283550 4.690494 2.785626 17 H 2.198596 4.611282 4.861638 4.783776 2.499350 18 H 2.190977 4.204556 4.892063 5.464143 3.577807 19 H 3.431576 2.689380 4.072129 5.921661 5.556934 11 12 13 14 15 11 H 0.000000 12 H 2.483689 0.000000 13 C 2.163663 3.405205 0.000000 14 C 2.761181 4.665174 1.480367 0.000000 15 H 3.553141 5.436577 2.170147 1.105176 0.000000 16 C 4.638308 5.370066 2.478408 2.763874 2.774366 17 H 5.560909 5.929865 3.436010 3.862573 3.855783 18 H 4.947662 5.971261 2.846426 2.778863 2.347580 19 H 2.469849 4.765166 2.179816 1.102219 1.748724 16 17 18 19 16 C 0.000000 17 H 1.107581 0.000000 18 H 1.105023 1.802392 0.000000 19 H 3.864336 4.959763 3.836985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2056037 0.7349458 0.6071227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1123969991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000353 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721732734909E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002066473 -0.002745876 0.000207424 2 8 -0.000577017 0.005174071 0.002649839 3 8 0.003998475 0.000965982 0.001788264 4 6 -0.000950131 0.000133924 0.002202718 5 6 0.000506500 -0.000143417 -0.000459554 6 6 0.001144166 -0.000400236 -0.002536882 7 6 -0.000436884 -0.000358125 -0.000813471 8 6 -0.001427824 0.000023316 0.001821251 9 1 -0.000135660 0.000037979 0.000396761 10 1 0.000059711 -0.000007857 -0.000034751 11 1 -0.000045850 -0.000033834 -0.000086213 12 1 -0.000200535 0.000040736 0.000326615 13 6 0.000195396 -0.000607877 -0.002235320 14 6 -0.000446748 -0.001800433 -0.001251167 15 1 -0.000107504 -0.000257291 -0.000052556 16 6 0.000670357 0.000087554 -0.001485497 17 1 0.000039447 -0.000016279 -0.000188976 18 1 -0.000132175 0.000067589 -0.000070069 19 1 -0.000087250 -0.000159928 -0.000178415 ------------------------------------------------------------------- Cartesian Forces: Max 0.005174071 RMS 0.001326033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004417026 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 5.64596 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.802992 -0.272768 -0.480077 2 8 0 3.180875 -0.520363 -0.076570 3 8 0 1.305217 1.346132 -0.326233 4 6 0 -3.072881 0.252180 -0.506281 5 6 0 -2.124764 1.195058 -0.097294 6 6 0 -0.885974 0.765946 0.388198 7 6 0 -1.592864 -1.552760 0.156798 8 6 0 -2.806458 -1.115759 -0.379016 9 1 0 -4.019021 0.583644 -0.931005 10 1 0 -2.338557 2.258998 -0.190052 11 1 0 -1.396713 -2.617043 0.269492 12 1 0 -3.548071 -1.845081 -0.703464 13 6 0 -0.616624 -0.614025 0.514910 14 6 0 0.765100 -1.011478 0.866432 15 1 0 1.086367 -0.646814 1.859212 16 6 0 0.270362 1.702179 0.605534 17 1 0 0.050950 2.753989 0.335730 18 1 0 0.670914 1.669490 1.635224 19 1 0 0.930339 -2.100867 0.900496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456942 0.000000 3 O 1.700673 2.657862 0.000000 4 C 4.904121 6.315927 4.516292 0.000000 5 C 4.210499 5.576101 3.440930 1.398291 0.000000 6 C 3.010543 4.290671 2.376624 2.417977 1.398013 7 C 3.684540 4.889672 4.127441 2.426506 2.810335 8 C 4.686991 6.024460 4.792657 1.399440 2.425686 9 H 5.901916 7.333988 5.412452 1.088778 2.158034 10 H 4.862755 6.180765 3.758851 2.160221 1.089165 11 H 4.036780 5.046795 4.833433 3.412302 3.898295 12 H 5.581751 6.886696 5.820700 2.159442 3.411113 13 C 2.638370 3.844426 2.871099 2.797560 2.433529 14 C 1.853645 2.639397 2.696758 4.267467 3.761500 15 H 2.475022 2.854856 2.965788 4.868582 4.187096 16 C 2.725422 3.725056 1.437318 3.809974 2.547109 17 H 3.591163 4.548384 1.998359 4.089786 2.711366 18 H 3.086821 3.745076 2.086675 4.539914 3.323029 19 H 2.451418 2.918486 3.677935 4.851971 4.603516 6 7 8 9 10 6 C 0.000000 7 C 2.435085 0.000000 8 C 2.796014 1.396738 0.000000 9 H 3.404337 3.410831 2.159391 0.000000 10 H 2.161846 3.899470 3.412276 2.485916 0.000000 11 H 3.423385 1.088060 2.159120 4.308374 4.987387 12 H 3.885351 2.156000 1.089572 2.484406 4.309290 13 C 1.411710 1.400897 2.417895 3.886050 3.422907 14 C 2.472648 2.521222 3.783919 5.353784 4.630860 15 H 2.837234 3.301095 4.514827 5.946791 4.936936 16 C 1.503622 3.777248 4.286833 4.691575 2.783786 17 H 2.198384 4.613266 4.863187 4.783270 2.496239 18 H 2.189832 4.206344 4.889468 5.455280 3.568763 19 H 3.432209 2.687017 4.070779 5.920908 5.557284 11 12 13 14 15 11 H 0.000000 12 H 2.484131 0.000000 13 C 2.163528 3.404896 0.000000 14 C 2.758190 4.665073 1.480100 0.000000 15 H 3.546083 5.429656 2.169885 1.105352 0.000000 16 C 4.641955 5.373729 2.481886 2.770699 2.784841 17 H 5.563102 5.931637 3.438208 3.869160 3.867628 18 H 4.951230 5.968376 2.850842 2.790610 2.363903 19 H 2.465720 4.763850 2.180016 1.102376 1.748643 16 17 18 19 16 C 0.000000 17 H 1.107808 0.000000 18 H 1.105338 1.802547 0.000000 19 H 3.871141 4.966076 3.850029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2124003 0.7347996 0.6062742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1136335356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000392 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728328116058E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000684828 -0.001924301 0.000146054 2 8 -0.000166072 0.004356744 0.002334829 3 8 0.003233745 0.000541130 0.001465111 4 6 -0.000997756 0.000204089 0.001966754 5 6 0.000344220 -0.000139742 -0.000487267 6 6 0.000820168 -0.000417182 -0.002121483 7 6 -0.000618205 -0.000283336 -0.000681709 8 6 -0.001458614 0.000088822 0.001664287 9 1 -0.000121907 0.000043142 0.000355554 10 1 0.000057333 -0.000007416 -0.000055652 11 1 -0.000062259 -0.000028029 -0.000083825 12 1 -0.000188621 0.000045938 0.000293594 13 6 0.000017829 -0.000588436 -0.001852456 14 6 -0.000420622 -0.001475336 -0.001191723 15 1 -0.000095322 -0.000210436 -0.000058098 16 6 0.000496524 -0.000090148 -0.001295274 17 1 0.000034078 -0.000028608 -0.000164123 18 1 -0.000116723 0.000041736 -0.000069668 19 1 -0.000072966 -0.000128632 -0.000164903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356744 RMS 0.001091715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005355970 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 5.91483 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.802548 -0.276148 -0.479804 2 8 0 3.181329 -0.503478 -0.066957 3 8 0 1.317568 1.347823 -0.320793 4 6 0 -3.078707 0.253355 -0.495750 5 6 0 -2.123121 1.194531 -0.099952 6 6 0 -0.881967 0.763521 0.377096 7 6 0 -1.596585 -1.554297 0.153383 8 6 0 -2.814864 -1.115034 -0.369904 9 1 0 -4.029076 0.586979 -0.909295 10 1 0 -2.334855 2.258816 -0.194011 11 1 0 -1.401269 -2.618944 0.264243 12 1 0 -3.562013 -1.842793 -0.685014 13 6 0 -0.616730 -0.617215 0.505083 14 6 0 0.762808 -1.019132 0.859589 15 1 0 1.080472 -0.659852 1.855688 16 6 0 0.272573 1.701300 0.598695 17 1 0 0.052815 2.752298 0.325181 18 1 0 0.663887 1.671728 1.632347 19 1 0 0.925827 -2.109083 0.889452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457107 0.000000 3 O 1.702284 2.639195 0.000000 4 C 4.909915 6.320182 4.533840 0.000000 5 C 4.209283 5.569696 3.451176 1.398431 0.000000 6 C 3.003632 4.279350 2.380423 2.418221 1.397788 7 C 3.686284 4.897064 4.139980 2.426039 2.810244 8 C 4.694284 6.034908 4.810933 1.399264 2.425999 9 H 5.910777 7.340883 5.432478 1.088819 2.157966 10 H 4.860641 6.170470 3.766455 2.160147 1.089212 11 H 4.038161 5.058171 4.844542 3.411963 3.898243 12 H 5.592405 6.902783 5.841489 2.159454 3.411457 13 C 2.634242 3.842579 2.878360 2.796585 2.432634 14 C 1.851231 2.640763 2.702505 4.267716 3.761597 15 H 2.474499 2.852125 2.970529 4.864357 4.186439 16 C 2.722918 3.710121 1.436113 3.811224 2.546424 17 H 3.589018 4.532267 1.997357 4.089629 2.709627 18 H 3.090623 3.735862 2.084939 4.532944 3.316021 19 H 2.450133 2.929159 3.683525 4.851411 4.603137 6 7 8 9 10 6 C 0.000000 7 C 2.435776 0.000000 8 C 2.796975 1.396777 0.000000 9 H 3.404448 3.410478 2.159190 0.000000 10 H 2.161703 3.899430 3.412362 2.485368 0.000000 11 H 3.423957 1.088077 2.159199 4.308190 4.987397 12 H 3.886334 2.156165 1.089568 2.484400 4.309315 13 C 1.411794 1.400690 2.417690 3.885184 3.422316 14 C 2.473041 2.520290 3.784255 5.354502 4.631472 15 H 2.839611 3.296135 4.509334 5.941986 4.938051 16 C 1.503828 3.780339 4.289777 4.692540 2.781707 17 H 2.198124 4.614845 4.864461 4.782716 2.492801 18 H 2.188643 4.207648 4.886385 5.446148 3.559876 19 H 3.432562 2.685544 4.070244 5.920752 5.557382 11 12 13 14 15 11 H 0.000000 12 H 2.484414 0.000000 13 C 2.163430 3.404859 0.000000 14 C 2.756278 4.665650 1.479978 0.000000 15 H 3.539743 5.422839 2.169434 1.105534 0.000000 16 C 4.645225 5.377039 2.484981 2.776535 2.794238 17 H 5.564918 5.933155 3.440097 3.874708 3.878311 18 H 4.954437 5.964918 2.854813 2.801368 2.379009 19 H 2.462970 4.763461 2.180113 1.102480 1.748657 16 17 18 19 16 C 0.000000 17 H 1.108016 0.000000 18 H 1.105639 1.802699 0.000000 19 H 3.876893 4.971275 3.861999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2204592 0.7339903 0.6050381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0925249126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733906030690E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000384267 -0.001273224 0.000167283 2 8 0.000155512 0.003547224 0.002100128 3 8 0.002487826 0.000262556 0.001129694 4 6 -0.000990174 0.000253381 0.001727482 5 6 0.000189720 -0.000124011 -0.000453444 6 6 0.000556719 -0.000409458 -0.001784500 7 6 -0.000721576 -0.000212299 -0.000541207 8 6 -0.001426321 0.000141044 0.001536773 9 1 -0.000106004 0.000045226 0.000311117 10 1 0.000048311 -0.000007177 -0.000058607 11 1 -0.000073907 -0.000021824 -0.000071211 12 1 -0.000172964 0.000050001 0.000268633 13 6 -0.000075950 -0.000549497 -0.001606491 14 6 -0.000360536 -0.001214970 -0.001183840 15 1 -0.000085516 -0.000179295 -0.000064311 16 6 0.000327323 -0.000191913 -0.001111728 17 1 0.000025562 -0.000033750 -0.000137957 18 1 -0.000102949 0.000021732 -0.000066666 19 1 -0.000059344 -0.000103745 -0.000161149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003547224 RMS 0.000909973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006365643 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.18364 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.804347 -0.278641 -0.479411 2 8 0 3.183186 -0.487626 -0.056662 3 8 0 1.328500 1.348671 -0.316092 4 6 0 -3.085374 0.254959 -0.484970 5 6 0 -2.122141 1.194061 -0.102690 6 6 0 -0.878823 0.760808 0.366150 7 6 0 -1.601396 -1.555671 0.150285 8 6 0 -2.824344 -1.113905 -0.360038 9 1 0 -4.039724 0.590905 -0.887379 10 1 0 -2.331350 2.258743 -0.198413 11 1 0 -1.407260 -2.620746 0.259246 12 1 0 -3.577188 -1.839999 -0.665276 13 6 0 -0.617281 -0.620611 0.494958 14 6 0 0.760544 -1.026569 0.851552 15 1 0 1.074327 -0.673093 1.851166 16 6 0 0.274120 1.699793 0.591844 17 1 0 0.054273 2.750074 0.314921 18 1 0 0.656675 1.672959 1.629135 19 1 0 0.921516 -2.117029 0.876589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457254 0.000000 3 O 1.703305 2.622813 0.000000 4 C 4.918754 6.326905 4.550496 0.000000 5 C 4.210473 5.565670 3.460689 1.398524 0.000000 6 C 2.999138 4.270512 2.383970 2.418504 1.397627 7 C 3.691397 4.906707 4.151747 2.425721 2.810018 8 C 4.704965 6.047700 4.828284 1.399119 2.426113 9 H 5.922475 7.350085 5.451459 1.088841 2.157929 10 H 4.860171 6.162202 3.773139 2.160051 1.089256 11 H 4.042955 5.071705 4.855066 3.411687 3.898052 12 H 5.606541 6.921125 5.861341 2.159454 3.411625 13 C 2.632607 3.842593 2.884777 2.796135 2.432041 14 C 1.849428 2.642821 2.706978 4.268454 3.761868 15 H 2.473886 2.849823 2.974751 4.860240 4.185837 16 C 2.720916 3.697030 1.435045 3.812253 2.545626 17 H 3.587038 4.517840 1.996438 4.089353 2.707832 18 H 3.093843 3.727372 2.083368 4.525826 3.309136 19 H 2.449041 2.939569 3.687710 4.851324 4.602843 6 7 8 9 10 6 C 0.000000 7 C 2.436142 0.000000 8 C 2.797669 1.396850 0.000000 9 H 3.404629 3.410275 2.159076 0.000000 10 H 2.161568 3.899254 3.412319 2.484935 0.000000 11 H 3.424264 1.088092 2.159215 4.308052 4.987264 12 H 3.887057 2.156324 1.089567 2.484465 4.309265 13 C 1.411848 1.400578 2.417744 3.884809 3.421911 14 C 2.473430 2.520017 3.785103 5.355621 4.632009 15 H 2.841855 3.291115 4.503707 5.937242 4.939137 16 C 1.503964 3.782933 4.292255 4.693292 2.779461 17 H 2.197833 4.616036 4.865423 4.782086 2.489199 18 H 2.187442 4.208317 4.882716 5.436897 3.551248 19 H 3.432742 2.684721 4.070255 5.921013 5.557351 11 12 13 14 15 11 H 0.000000 12 H 2.484531 0.000000 13 C 2.163369 3.405010 0.000000 14 C 2.755286 4.666728 1.479987 0.000000 15 H 3.533530 5.415786 2.168777 1.105728 0.000000 16 C 4.648087 5.379875 2.487621 2.781565 2.803001 17 H 5.566407 5.934397 3.441645 3.879410 3.888269 18 H 4.957048 5.960771 2.858284 2.811205 2.393260 19 H 2.461309 4.763657 2.180093 1.102562 1.748743 16 17 18 19 16 C 0.000000 17 H 1.108201 0.000000 18 H 1.105912 1.802838 0.000000 19 H 3.881795 4.975568 3.873045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2295734 0.7325695 0.6034297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0495463911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000480 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738665148893E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001153151 -0.000758254 0.000195999 2 8 0.000375309 0.002799690 0.001950673 3 8 0.001835006 0.000091914 0.000800586 4 6 -0.000946795 0.000276945 0.001508335 5 6 0.000056566 -0.000104436 -0.000382357 6 6 0.000351648 -0.000380731 -0.001504382 7 6 -0.000760181 -0.000149641 -0.000415875 8 6 -0.001347234 0.000171508 0.001421889 9 1 -0.000091034 0.000044552 0.000268537 10 1 0.000036355 -0.000006721 -0.000051509 11 1 -0.000079168 -0.000016036 -0.000056300 12 1 -0.000154335 0.000052294 0.000247460 13 6 -0.000122831 -0.000495796 -0.001431030 14 6 -0.000296405 -0.001013458 -0.001193611 15 1 -0.000076645 -0.000159812 -0.000070911 16 6 0.000186698 -0.000241254 -0.000948917 17 1 0.000017167 -0.000033981 -0.000113779 18 1 -0.000089030 0.000006909 -0.000061919 19 1 -0.000048242 -0.000083691 -0.000162889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799690 RMS 0.000777400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007316112 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26877 NET REACTION COORDINATE UP TO THIS POINT = 6.45241 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.808267 -0.280198 -0.478907 2 8 0 3.186238 -0.473385 -0.045456 3 8 0 1.337671 1.348873 -0.312495 4 6 0 -3.092655 0.256895 -0.474119 5 6 0 -2.121916 1.193684 -0.105215 6 6 0 -0.876546 0.757962 0.355527 7 6 0 -1.607028 -1.556844 0.147580 8 6 0 -2.834548 -1.112442 -0.349552 9 1 0 -4.050659 0.595207 -0.865734 10 1 0 -2.328413 2.258784 -0.202589 11 1 0 -1.414360 -2.622376 0.254783 12 1 0 -3.593116 -1.836832 -0.644492 13 6 0 -0.618139 -0.624053 0.484503 14 6 0 0.758398 -1.033776 0.842206 15 1 0 1.068100 -0.686837 1.845602 16 6 0 0.274990 1.697836 0.585086 17 1 0 0.055238 2.747535 0.305255 18 1 0 0.649566 1.673213 1.625589 19 1 0 0.917435 -2.124720 0.861542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457397 0.000000 3 O 1.703827 2.609432 0.000000 4 C 4.930267 6.335737 4.565778 0.000000 5 C 4.214062 5.564099 3.469264 1.398570 0.000000 6 C 2.997045 4.264179 2.387088 2.418785 1.397528 7 C 3.699534 4.917982 4.162465 2.425540 2.809701 8 C 4.718590 6.062238 4.844260 1.399006 2.426059 9 H 5.936580 7.361211 5.468838 1.088848 2.157918 10 H 4.861574 6.156364 3.778914 2.159944 1.089294 11 H 4.050855 5.086631 4.864803 3.411477 3.897762 12 H 5.623652 6.941000 5.879762 2.159440 3.411638 13 C 2.633218 3.844066 2.890127 2.796115 2.431724 14 C 1.848092 2.645069 2.710334 4.269561 3.762366 15 H 2.473165 2.847486 2.978954 4.856296 4.185481 16 C 2.719492 3.686075 1.434126 3.813038 2.544768 17 H 3.585413 4.505606 1.995621 4.089003 2.706093 18 H 3.096337 3.719541 2.082032 4.518733 3.302536 19 H 2.447988 2.949071 3.690639 4.851485 4.602617 6 7 8 9 10 6 C 0.000000 7 C 2.436221 0.000000 8 C 2.798092 1.396939 0.000000 9 H 3.404844 3.410200 2.159036 0.000000 10 H 2.161453 3.898979 3.412175 2.484629 0.000000 11 H 3.424337 1.088105 2.159179 4.307955 4.987024 12 H 3.887512 2.156459 1.089567 2.484574 4.309156 13 C 1.411869 1.400542 2.417983 3.884834 3.421679 14 C 2.473909 2.520187 3.786256 5.357021 4.632597 15 H 2.844189 3.285803 4.497833 5.932678 4.940452 16 C 1.504026 3.785016 4.294233 4.693816 2.777193 17 H 2.197533 4.616890 4.866113 4.781435 2.485674 18 H 2.186266 4.208324 4.878535 5.427790 3.543090 19 H 3.432824 2.684239 4.070483 5.921440 5.557249 11 12 13 14 15 11 H 0.000000 12 H 2.484502 0.000000 13 C 2.163339 3.405283 0.000000 14 C 2.754922 4.668066 1.480093 0.000000 15 H 3.526985 5.408326 2.167932 1.105932 0.000000 16 C 4.650509 5.382191 2.489771 2.785946 2.811510 17 H 5.567604 5.935396 3.442843 3.883435 3.897880 18 H 4.958930 5.956008 2.861220 2.820164 2.406950 19 H 2.460303 4.764041 2.179942 1.102645 1.748880 16 17 18 19 16 C 0.000000 17 H 1.108361 0.000000 18 H 1.106147 1.802963 0.000000 19 H 3.886013 4.979127 3.883274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2394067 0.7306447 0.6015093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9872587345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000511 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742793515790E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.96D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001647707 -0.000366962 0.000202523 2 8 0.000493794 0.002159428 0.001874227 3 8 0.001312113 -0.000004550 0.000495628 4 6 -0.000883836 0.000278002 0.001324123 5 6 -0.000046090 -0.000085584 -0.000293548 6 6 0.000201470 -0.000339677 -0.001268946 7 6 -0.000749889 -0.000098946 -0.000317681 8 6 -0.001238319 0.000181475 0.001309063 9 1 -0.000078582 0.000041933 0.000231480 10 1 0.000024483 -0.000005879 -0.000040068 11 1 -0.000078625 -0.000011158 -0.000043530 12 1 -0.000134561 0.000052423 0.000226959 13 6 -0.000144181 -0.000435406 -0.001289702 14 6 -0.000239462 -0.000858808 -0.001202346 15 1 -0.000067981 -0.000147541 -0.000077535 16 6 0.000085825 -0.000257036 -0.000814809 17 1 0.000010409 -0.000031357 -0.000093291 18 1 -0.000074480 -0.000003450 -0.000056255 19 1 -0.000039794 -0.000066907 -0.000166293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159428 RMS 0.000685499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008092748 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 6.72120 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.813958 -0.280863 -0.478361 2 8 0 3.190099 -0.461057 -0.033145 3 8 0 1.345010 1.348624 -0.310273 4 6 0 -3.100286 0.259033 -0.463303 5 6 0 -2.122427 1.193407 -0.107275 6 6 0 -0.875049 0.755133 0.345418 7 6 0 -1.613144 -1.557807 0.145245 8 6 0 -2.845060 -1.110758 -0.338707 9 1 0 -4.061606 0.599664 -0.844631 10 1 0 -2.326256 2.258924 -0.206043 11 1 0 -1.422097 -2.623800 0.250866 12 1 0 -3.609211 -1.833458 -0.623191 13 6 0 -0.619196 -0.627392 0.473848 14 6 0 0.756411 -1.040728 0.831621 15 1 0 1.062017 -0.701185 1.839029 16 6 0 0.275304 1.695600 0.578476 17 1 0 0.055758 2.744869 0.296349 18 1 0 0.642932 1.672595 1.621698 19 1 0 0.913592 -2.132134 0.844287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457550 0.000000 3 O 1.703935 2.599250 0.000000 4 C 4.943835 6.346062 4.579441 0.000000 5 C 4.219752 5.564682 3.476841 1.398578 0.000000 6 C 2.997108 4.260030 2.389733 2.419055 1.397486 7 C 3.710054 4.930094 4.171992 2.425455 2.809327 8 C 4.734414 6.077716 4.858607 1.398925 2.425889 9 H 5.952456 7.373661 5.484340 1.088843 2.157925 10 H 4.864776 6.152915 3.783875 2.159831 1.089324 11 H 4.061179 5.102006 4.873593 3.411316 3.897409 12 H 5.642897 6.961484 5.896429 2.159418 3.411540 13 C 2.635720 3.846483 2.894407 2.796392 2.431609 14 C 1.847120 2.647012 2.712816 4.270869 3.763057 15 H 2.472324 2.844544 2.983505 4.852578 4.185482 16 C 2.718596 3.677129 1.433366 3.813612 2.543928 17 H 3.584202 4.495623 1.994910 4.088651 2.704522 18 H 3.097991 3.712012 2.080957 4.511881 3.296389 19 H 2.446888 2.957172 3.692534 4.851669 4.602403 6 7 8 9 10 6 C 0.000000 7 C 2.436093 0.000000 8 C 2.798307 1.397026 0.000000 9 H 3.405075 3.410206 2.159048 0.000000 10 H 2.161365 3.898637 3.411967 2.484427 0.000000 11 H 3.424236 1.088115 2.159101 4.307882 4.986708 12 H 3.887756 2.156562 1.089565 2.484709 4.309011 13 C 1.411854 1.400566 2.418339 3.885132 3.421568 14 C 2.474504 2.520570 3.787502 5.358545 4.633280 15 H 2.846746 3.280120 4.491719 5.928386 4.942161 16 C 1.504030 3.786632 4.295759 4.694156 2.775054 17 H 2.197239 4.617477 4.866611 4.780840 2.482444 18 H 2.185153 4.207766 4.874047 5.419100 3.535605 19 H 3.432845 2.683823 4.070645 5.921805 5.557086 11 12 13 14 15 11 H 0.000000 12 H 2.484368 0.000000 13 C 2.163334 3.405625 0.000000 14 C 2.754867 4.669428 1.480251 0.000000 15 H 3.519876 5.400457 2.166942 1.106144 0.000000 16 C 4.652495 5.384024 2.491459 2.789809 2.820016 17 H 5.568548 5.936213 3.443721 3.886924 3.907392 18 H 4.960094 5.950853 2.863646 2.828289 2.420268 19 H 2.459538 4.764289 2.179659 1.102740 1.749045 16 17 18 19 16 C 0.000000 17 H 1.108496 0.000000 18 H 1.106342 1.803079 0.000000 19 H 3.889681 4.982096 3.892762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2495818 0.7283688 0.5993749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9106358951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746449469371E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.89D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001918007 -0.000089183 0.000186372 2 8 0.000525462 0.001650368 0.001845392 3 8 0.000919523 -0.000056551 0.000227710 4 6 -0.000812388 0.000264669 0.001178385 5 6 -0.000116258 -0.000068788 -0.000200473 6 6 0.000099045 -0.000295018 -0.001071997 7 6 -0.000707219 -0.000061291 -0.000249670 8 6 -0.001115414 0.000177641 0.001195329 9 1 -0.000068649 0.000038308 0.000201521 10 1 0.000014435 -0.000004699 -0.000027522 11 1 -0.000074033 -0.000007412 -0.000034592 12 1 -0.000115698 0.000050460 0.000206018 13 6 -0.000150567 -0.000375959 -0.001167125 14 6 -0.000192711 -0.000740207 -0.001199116 15 1 -0.000059558 -0.000138948 -0.000083347 16 6 0.000023780 -0.000253146 -0.000710797 17 1 0.000005674 -0.000027546 -0.000076971 18 1 -0.000059849 -0.000010142 -0.000050658 19 1 -0.000033582 -0.000052557 -0.000168459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918007 RMS 0.000621657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008682107 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.99007 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.820953 -0.280777 -0.477849 2 8 0 3.194324 -0.450599 -0.019631 3 8 0 1.350663 1.348067 -0.309556 4 6 0 -3.108025 0.261265 -0.452553 5 6 0 -2.123563 1.193229 -0.108689 6 6 0 -0.874173 0.752431 0.335956 7 6 0 -1.619424 -1.558579 0.143170 8 6 0 -2.855512 -1.108959 -0.327791 9 1 0 -4.072364 0.604114 -0.824114 10 1 0 -2.324917 2.259147 -0.208454 11 1 0 -1.430009 -2.625017 0.247318 12 1 0 -3.624962 -1.830014 -0.601958 13 6 0 -0.620366 -0.630536 0.463160 14 6 0 0.754594 -1.047413 0.820001 15 1 0 1.056266 -0.716087 1.831561 16 6 0 0.275255 1.693226 0.572010 17 1 0 0.055952 2.742212 0.288209 18 1 0 0.637100 1.671279 1.617442 19 1 0 0.909976 -2.139251 0.825100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457721 0.000000 3 O 1.703710 2.591976 0.000000 4 C 4.958757 6.357182 4.591457 0.000000 5 C 4.227077 5.566868 3.483470 1.398558 0.000000 6 C 2.998917 4.257510 2.391937 2.419315 1.397493 7 C 3.722182 4.942296 4.180307 2.425418 2.808921 8 C 4.751603 6.093350 4.871264 1.398872 2.425660 9 H 5.969432 7.386769 5.497950 1.088831 2.157942 10 H 4.869500 6.151455 3.788163 2.159716 1.089347 11 H 4.073093 5.117012 4.881357 3.411185 3.897020 12 H 5.663349 6.981729 5.911221 2.159396 3.411379 13 C 2.639672 3.849328 2.897743 2.796835 2.431611 14 C 1.846420 2.648292 2.714686 4.272219 3.763872 15 H 2.471359 2.840544 2.988609 4.849094 4.185853 16 C 2.718102 3.669740 1.432758 3.814029 2.543162 17 H 3.583370 4.487559 1.994302 4.088346 2.703176 18 H 3.098753 3.704290 2.080134 4.505438 3.290792 19 H 2.445707 2.963674 3.693648 4.851722 4.602146 6 7 8 9 10 6 C 0.000000 7 C 2.435843 0.000000 8 C 2.798399 1.397096 0.000000 9 H 3.405317 3.410249 2.159093 0.000000 10 H 2.161304 3.898256 3.411731 2.484299 0.000000 11 H 3.424028 1.088124 2.158991 4.307818 4.986347 12 H 3.887871 2.156635 1.089559 2.484854 4.308851 13 C 1.411806 1.400633 2.418754 3.885579 3.421524 14 C 2.475201 2.520982 3.788678 5.360054 4.634053 15 H 2.849556 3.274106 4.485438 5.924389 4.944297 16 C 1.503995 3.787869 4.296927 4.694370 2.773136 17 H 2.196962 4.617871 4.866991 4.780347 2.479630 18 H 2.184132 4.206823 4.869496 5.411015 3.528885 19 H 3.432823 2.683295 4.070573 5.921966 5.556859 11 12 13 14 15 11 H 0.000000 12 H 2.484173 0.000000 13 C 2.163346 3.405997 0.000000 14 C 2.754867 4.670647 1.480418 0.000000 15 H 3.512180 5.392285 2.165857 1.106362 0.000000 16 C 4.654092 5.385453 2.492760 2.793272 2.828645 17 H 5.569283 5.936899 3.444335 3.890008 3.916937 18 H 4.960679 5.945582 2.865648 2.835666 2.433323 19 H 2.458726 4.764219 2.179259 1.102851 1.749217 16 17 18 19 16 C 0.000000 17 H 1.108607 0.000000 18 H 1.106499 1.803190 0.000000 19 H 3.892918 4.984606 3.901590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2597827 0.7259021 0.5971343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8258282693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000517 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749749678281E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.93D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002026904 0.000090732 0.000159981 2 8 0.000494790 0.001271558 0.001836539 3 8 0.000634691 -0.000086335 0.000001843 4 6 -0.000739229 0.000245532 0.001066353 5 6 -0.000158245 -0.000053942 -0.000111221 6 6 0.000033927 -0.000252763 -0.000908362 7 6 -0.000647224 -0.000035142 -0.000208941 8 6 -0.000990778 0.000167208 0.001082361 9 1 -0.000060464 0.000034460 0.000178375 10 1 0.000006789 -0.000003351 -0.000015408 11 1 -0.000067305 -0.000004750 -0.000029507 12 1 -0.000098993 0.000046985 0.000184924 13 6 -0.000147450 -0.000322208 -0.001058224 14 6 -0.000155672 -0.000648862 -0.001179568 15 1 -0.000051772 -0.000131872 -0.000087551 16 6 -0.000007674 -0.000239157 -0.000633146 17 1 0.000002753 -0.000023664 -0.000064525 18 1 -0.000045976 -0.000014016 -0.000045950 19 1 -0.000029071 -0.000040411 -0.000167975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026904 RMS 0.000574343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009168626 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 7.25903 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.828809 -0.280132 -0.477410 2 8 0 3.198537 -0.441712 -0.004927 3 8 0 1.354869 1.347277 -0.310356 4 6 0 -3.115690 0.263529 -0.441840 5 6 0 -2.125173 1.193146 -0.109352 6 6 0 -0.873744 0.749908 0.327198 7 6 0 -1.625623 -1.559193 0.141205 8 6 0 -2.865642 -1.107112 -0.317046 9 1 0 -4.082808 0.608482 -0.804075 10 1 0 -2.324319 2.259448 -0.209644 11 1 0 -1.437751 -2.626056 0.243869 12 1 0 -3.640026 -1.826581 -0.581271 13 6 0 -0.621580 -0.633450 0.452567 14 6 0 0.752937 -1.053850 0.807603 15 1 0 1.050942 -0.731423 1.823360 16 6 0 0.275029 1.690812 0.565643 17 1 0 0.055958 2.739638 0.280721 18 1 0 0.632281 1.669453 1.612799 19 1 0 0.906560 -2.146072 0.804402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457911 0.000000 3 O 1.703229 2.587061 0.000000 4 C 4.974425 6.368495 4.601923 0.000000 5 C 4.235562 5.570059 3.489248 1.398521 0.000000 6 C 3.002027 4.256024 2.393750 2.419567 1.397537 7 C 3.735208 4.954053 4.187459 2.425398 2.808505 8 C 4.769432 6.108555 4.882293 1.398841 2.425412 9 H 5.986949 7.399968 5.509801 1.088817 2.157964 10 H 4.875411 6.151431 3.791915 2.159600 1.089365 11 H 4.085831 5.131123 4.888074 3.411067 3.896617 12 H 5.684228 7.001141 5.924166 2.159382 3.411193 13 C 2.644636 3.852189 2.900291 2.797341 2.431665 14 C 1.845914 2.648751 2.716168 4.273508 3.764746 15 H 2.470280 2.835265 2.994347 4.845811 4.186532 16 C 2.717869 3.663346 1.432286 3.814333 2.542491 17 H 3.582844 4.480891 1.993793 4.088099 2.702059 18 H 3.098634 3.695907 2.079532 4.499494 3.285760 19 H 2.444446 2.968672 3.694206 4.851577 4.601818 6 7 8 9 10 6 C 0.000000 7 C 2.435541 0.000000 8 C 2.798434 1.397146 0.000000 9 H 3.405565 3.410297 2.159156 0.000000 10 H 2.161267 3.897856 3.411494 2.484215 0.000000 11 H 3.423767 1.088133 2.158863 4.307754 4.985962 12 H 3.887921 2.156684 1.089551 2.485000 4.308691 13 C 1.411731 1.400731 2.419188 3.886083 3.421505 14 C 2.475969 2.521310 3.789694 5.361463 4.634893 15 H 2.852589 3.267851 4.479075 5.920655 4.946797 16 C 1.503940 3.788820 4.297829 4.694498 2.771467 17 H 2.196708 4.618129 4.867294 4.779957 2.477248 18 H 2.183218 4.205695 4.865088 5.403610 3.522907 19 H 3.432770 2.682575 4.070208 5.921871 5.556570 11 12 13 14 15 11 H 0.000000 12 H 2.483955 0.000000 13 C 2.163370 3.406376 0.000000 14 C 2.754767 4.671638 1.480569 0.000000 15 H 3.504000 5.383939 2.164718 1.106584 0.000000 16 C 4.655373 5.386568 2.493770 2.796446 2.837449 17 H 5.569846 5.937481 3.444751 3.892806 3.926575 18 H 4.960887 5.940438 2.867345 2.842407 2.446185 19 H 2.457718 4.763781 2.178767 1.102977 1.749386 16 17 18 19 16 C 0.000000 17 H 1.108697 0.000000 18 H 1.106625 1.803295 0.000000 19 H 3.895832 4.986775 3.909854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2698020 0.7233771 0.5948787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7385010542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752772256244E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.55D-08 Max=7.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002032267 0.000193013 0.000135504 2 8 0.000427899 0.001004878 0.001827241 3 8 0.000429072 -0.000107551 -0.000183556 4 6 -0.000668347 0.000226337 0.000979961 5 6 -0.000179020 -0.000040590 -0.000029848 6 6 -0.000005040 -0.000215698 -0.000772389 7 6 -0.000581254 -0.000017578 -0.000189585 8 6 -0.000872285 0.000155306 0.000972927 9 1 -0.000053330 0.000030886 0.000160756 10 1 0.000001412 -0.000002020 -0.000004348 11 1 -0.000059920 -0.000002941 -0.000027522 12 1 -0.000084754 0.000042786 0.000164407 13 6 -0.000138478 -0.000276056 -0.000961230 14 6 -0.000126727 -0.000577731 -0.001144301 15 1 -0.000044975 -0.000125292 -0.000089818 16 6 -0.000018511 -0.000221196 -0.000575785 17 1 0.000001227 -0.000020265 -0.000055276 18 1 -0.000033453 -0.000015883 -0.000042446 19 1 -0.000025783 -0.000030405 -0.000164692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032267 RMS 0.000536052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009647832 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.52807 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.837176 -0.279127 -0.477045 2 8 0 3.202481 -0.433993 0.010872 3 8 0 1.357867 1.346273 -0.312617 4 6 0 -3.123165 0.265805 -0.431120 5 6 0 -2.127115 1.193160 -0.109215 6 6 0 -0.873611 0.747579 0.319146 7 6 0 -1.631589 -1.559677 0.139199 8 6 0 -2.875299 -1.105249 -0.306641 9 1 0 -4.092876 0.612757 -0.784357 10 1 0 -2.324331 2.259831 -0.209532 11 1 0 -1.445116 -2.626948 0.240250 12 1 0 -3.654227 -1.823188 -0.561458 13 6 0 -0.622789 -0.636139 0.442148 14 6 0 0.751419 -1.060077 0.794677 15 1 0 1.046058 -0.747071 1.814601 16 6 0 0.274777 1.688412 0.559318 17 1 0 0.055892 2.737171 0.273731 18 1 0 0.628581 1.667289 1.607752 19 1 0 0.903304 -2.152617 0.782628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458117 0.000000 3 O 1.702557 2.583911 0.000000 4 C 4.990395 6.379567 4.610976 0.000000 5 C 4.244823 5.573746 3.494268 1.398473 0.000000 6 C 3.006063 4.255077 2.395215 2.419814 1.397607 7 C 3.748586 4.965065 4.193511 2.425375 2.808090 8 C 4.787372 6.122974 4.891798 1.398828 2.425168 9 H 6.004616 7.412848 5.520070 1.088803 2.157985 10 H 4.882214 6.152310 3.795233 2.159486 1.089378 11 H 4.098806 5.144106 4.893757 3.410954 3.896213 12 H 5.704976 7.019392 5.935359 2.159376 3.411004 13 C 2.650246 3.854810 2.902176 2.797852 2.431734 14 C 1.845543 2.648403 2.717425 4.274686 3.765641 15 H 2.469105 2.828713 3.000729 4.842685 4.187433 16 C 2.717783 3.657437 1.431926 3.814549 2.541907 17 H 3.582554 4.475087 1.993374 4.087893 2.701135 18 H 3.097679 3.686513 2.079117 4.494080 3.281255 19 H 2.443124 2.972455 3.694377 4.851227 4.601418 6 7 8 9 10 6 C 0.000000 7 C 2.435229 0.000000 8 C 2.798452 1.397173 0.000000 9 H 3.405813 3.410331 2.159225 0.000000 10 H 2.161249 3.897454 3.411270 2.484155 0.000000 11 H 3.423489 1.088141 2.158722 4.307684 4.985573 12 H 3.887947 2.156715 1.089539 2.485141 4.308540 13 C 1.411636 1.400849 2.419618 3.886587 3.421487 14 C 2.476787 2.521503 3.790518 5.362734 4.635781 15 H 2.855783 3.261456 4.472695 5.917124 4.949555 16 C 1.503876 3.789566 4.298535 4.694559 2.770020 17 H 2.196478 4.618289 4.867535 4.779639 2.475249 18 H 2.182419 4.204560 4.860972 5.396886 3.517573 19 H 3.432693 2.681653 4.069561 5.921533 5.556232 11 12 13 14 15 11 H 0.000000 12 H 2.483735 0.000000 13 C 2.163401 3.406747 0.000000 14 C 2.754494 4.672382 1.480692 0.000000 15 H 3.495492 5.375533 2.163558 1.106810 0.000000 16 C 4.656411 5.387443 2.494572 2.799423 2.846434 17 H 5.570271 5.937962 3.445024 3.895412 3.936325 18 H 4.960922 5.935600 2.868857 2.848632 2.458904 19 H 2.456469 4.763001 2.178209 1.103113 1.749545 16 17 18 19 16 C 0.000000 17 H 1.108769 0.000000 18 H 1.106724 1.803396 0.000000 19 H 3.898514 4.988699 3.917651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2795303 0.7208846 0.5926729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6529056132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755567969279E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=8.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001977452 0.000238536 0.000119452 2 8 0.000345687 0.000825797 0.001806871 3 8 0.000278468 -0.000127021 -0.000333302 4 6 -0.000601970 0.000209722 0.000911480 5 6 -0.000185374 -0.000028431 0.000042077 6 6 -0.000027082 -0.000184420 -0.000658577 7 6 -0.000516485 -0.000005776 -0.000185085 8 6 -0.000763992 0.000144596 0.000869213 9 1 -0.000046867 0.000027783 0.000147182 10 1 -0.000002116 -0.000000821 0.000005459 11 1 -0.000052784 -0.000001691 -0.000027687 12 1 -0.000072792 0.000038489 0.000145057 13 6 -0.000126441 -0.000237428 -0.000874898 14 6 -0.000104131 -0.000521339 -0.001096613 15 1 -0.000039293 -0.000118847 -0.000090286 16 6 -0.000017091 -0.000202852 -0.000532699 17 1 0.000000667 -0.000017503 -0.000048466 18 1 -0.000022513 -0.000016439 -0.000040058 19 1 -0.000023343 -0.000022355 -0.000159121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977452 RMS 0.000502898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010179211 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 7.79716 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.845808 -0.277935 -0.476728 2 8 0 3.206008 -0.427043 0.027620 3 8 0 1.359851 1.345035 -0.316255 4 6 0 -3.130382 0.268097 -0.420353 5 6 0 -2.129272 1.193275 -0.108267 6 6 0 -0.873663 0.745434 0.311780 7 6 0 -1.637241 -1.560055 0.137030 8 6 0 -2.884413 -1.103373 -0.296692 9 1 0 -4.102541 0.616969 -0.764817 10 1 0 -2.324821 2.260309 -0.208095 11 1 0 -1.452006 -2.627722 0.236241 12 1 0 -3.667501 -1.819832 -0.542719 13 6 0 -0.623960 -0.638624 0.431945 14 6 0 0.750019 -1.066133 0.781437 15 1 0 1.041575 -0.762922 1.805447 16 6 0 0.274599 1.686051 0.552985 17 1 0 0.055841 2.734811 0.267086 18 1 0 0.626032 1.664920 1.602296 19 1 0 0.900167 -2.158916 0.760157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458336 0.000000 3 O 1.701746 2.582016 0.000000 4 C 5.006376 6.390128 4.618747 0.000000 5 C 4.254584 5.577553 3.498609 1.398418 0.000000 6 C 3.010740 4.254311 2.396358 2.420052 1.397696 7 C 3.761936 4.975213 4.198520 2.425342 2.807684 8 C 4.805076 6.136435 4.899884 1.398829 2.424940 9 H 6.022185 7.425147 5.528925 1.088788 2.158003 10 H 4.889683 6.153657 3.798188 2.159373 1.089388 11 H 4.111618 5.155929 4.898427 3.410840 3.895817 12 H 5.725241 7.036354 5.944908 2.159379 3.410823 13 C 2.656227 3.857059 2.903483 2.798340 2.431799 14 C 1.845262 2.647368 2.718557 4.275743 3.766538 15 H 2.467859 2.821038 3.007723 4.839670 4.188469 16 C 2.717766 3.651621 1.431657 3.814692 2.541392 17 H 3.582441 4.469700 1.993039 4.087697 2.700360 18 H 3.095947 3.675893 2.078859 4.489195 3.277220 19 H 2.441764 2.975382 3.694272 4.850703 4.600961 6 7 8 9 10 6 C 0.000000 7 C 2.434927 0.000000 8 C 2.798471 1.397180 0.000000 9 H 3.406056 3.410347 2.159294 0.000000 10 H 2.161244 3.897058 3.411063 2.484108 0.000000 11 H 3.423210 1.088149 2.158575 4.307606 4.985187 12 H 3.887967 2.156734 1.089527 2.485274 4.308400 13 C 1.411527 1.400981 2.420031 3.887066 3.421461 14 C 2.477639 2.521553 3.791154 5.363867 4.636705 15 H 2.859076 3.255009 4.466349 5.913736 4.952463 16 C 1.503810 3.790165 4.299092 4.694559 2.768754 17 H 2.196269 4.618367 4.867710 4.779354 2.473561 18 H 2.181736 4.203555 4.857245 5.390809 3.512768 19 H 3.432604 2.680552 4.068679 5.920994 5.555863 11 12 13 14 15 11 H 0.000000 12 H 2.483522 0.000000 13 C 2.163440 3.407105 0.000000 14 C 2.754036 4.672894 1.480786 0.000000 15 H 3.486808 5.367153 2.162397 1.107039 0.000000 16 C 4.657266 5.388129 2.495230 2.802272 2.855587 17 H 5.570576 5.938336 3.445196 3.897899 3.946183 18 H 4.960960 5.931190 2.870282 2.854441 2.471510 19 H 2.454992 4.761938 2.177608 1.103256 1.749694 16 17 18 19 16 C 0.000000 17 H 1.108825 0.000000 18 H 1.106800 1.803488 0.000000 19 H 3.901029 4.990449 3.925058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889225 0.7184792 0.5905568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5717938924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758171006815E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001890991 0.000245803 0.000113132 2 8 0.000261505 0.000710575 0.001772387 3 8 0.000165665 -0.000147215 -0.000452765 4 6 -0.000541099 0.000196223 0.000854994 5 6 -0.000182603 -0.000017340 0.000104303 6 6 -0.000038707 -0.000158509 -0.000562394 7 6 -0.000456719 0.000002363 -0.000189727 8 6 -0.000667394 0.000135957 0.000772602 9 1 -0.000040939 0.000025161 0.000136399 10 1 -0.000004247 0.000000173 0.000013986 11 1 -0.000046337 -0.000000764 -0.000029145 12 1 -0.000062783 0.000034454 0.000127211 13 6 -0.000113261 -0.000205332 -0.000797959 14 6 -0.000086352 -0.000475629 -0.001040643 15 1 -0.000034674 -0.000112469 -0.000089315 16 6 -0.000009145 -0.000185933 -0.000499148 17 1 0.000000730 -0.000015341 -0.000043409 18 1 -0.000013159 -0.000016204 -0.000038532 19 1 -0.000021474 -0.000015974 -0.000151976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890991 RMS 0.000473143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010777759 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 8.06628 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.854544 -0.276692 -0.476424 2 8 0 3.209045 -0.420520 0.045157 3 8 0 1.360972 1.343533 -0.321170 4 6 0 -3.137306 0.270420 -0.409516 5 6 0 -2.131556 1.193493 -0.106520 6 6 0 -0.873822 0.743455 0.305068 7 6 0 -1.642544 -1.560343 0.134609 8 6 0 -2.892964 -1.101479 -0.287267 9 1 0 -4.111795 0.621151 -0.745355 10 1 0 -2.325670 2.260890 -0.205348 11 1 0 -1.458392 -2.628401 0.231681 12 1 0 -3.679848 -1.816500 -0.525171 13 6 0 -0.625072 -0.640934 0.421980 14 6 0 0.748718 -1.072053 0.768057 15 1 0 1.037434 -0.778886 1.796037 16 6 0 0.274558 1.683736 0.546609 17 1 0 0.055869 2.732543 0.260663 18 1 0 0.624617 1.662443 1.596434 19 1 0 0.897114 -2.164997 0.737298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458563 0.000000 3 O 1.700837 2.580979 0.000000 4 C 5.022188 6.400023 4.625352 0.000000 5 C 4.264653 5.581224 3.502333 1.398358 0.000000 6 C 3.015860 4.253492 2.397201 2.420279 1.397796 7 C 3.775015 4.984487 4.202539 2.425299 2.807292 8 C 4.822332 6.148880 4.906649 1.398840 2.424728 9 H 6.039507 7.436712 5.536511 1.088775 2.158016 10 H 4.897652 6.155143 3.800828 2.159261 1.089396 11 H 4.124014 5.166672 4.902114 3.410725 3.895434 12 H 5.744814 7.052013 5.952923 2.159389 3.410651 13 C 2.662386 3.858890 2.904265 2.798797 2.431857 14 C 1.845043 2.645806 2.719619 4.276691 3.767434 15 H 2.466566 2.812455 3.015279 4.836730 4.189570 16 C 2.717762 3.645622 1.431459 3.814767 2.540924 17 H 3.582461 4.464389 1.992780 4.087488 2.699690 18 H 3.093494 3.663941 2.078733 4.484822 3.273600 19 H 2.440387 2.977799 3.693955 4.850049 4.600470 6 7 8 9 10 6 C 0.000000 7 C 2.434640 0.000000 8 C 2.798495 1.397171 0.000000 9 H 3.406291 3.410345 2.159363 0.000000 10 H 2.161249 3.896672 3.410873 2.484068 0.000000 11 H 3.422940 1.088156 2.158425 4.307521 4.984810 12 H 3.887988 2.156742 1.089514 2.485398 4.308271 13 C 1.411410 1.401121 2.420426 3.887514 3.421426 14 C 2.478521 2.521470 3.791625 5.364880 4.637660 15 H 2.862413 3.248584 4.460072 5.910443 4.955426 16 C 1.503744 3.790655 4.299530 4.694502 2.767622 17 H 2.196080 4.618372 4.867809 4.779066 2.472115 18 H 2.181166 4.202772 4.853964 5.385338 3.508383 19 H 3.432511 2.679310 4.067615 5.920308 5.555484 11 12 13 14 15 11 H 0.000000 12 H 2.483320 0.000000 13 C 2.163483 3.407448 0.000000 14 C 2.753407 4.673204 1.480855 0.000000 15 H 3.478083 5.358862 2.161247 1.107270 0.000000 16 C 4.657984 5.388663 2.495788 2.805038 2.864883 17 H 5.570776 5.938595 3.445294 3.900313 3.956131 18 H 4.961131 5.927282 2.871692 2.859909 2.484018 19 H 2.453324 4.760658 2.176981 1.103401 1.749835 16 17 18 19 16 C 0.000000 17 H 1.108867 0.000000 18 H 1.106855 1.803572 0.000000 19 H 3.903420 4.992071 3.932133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2979670 0.7161894 0.5885534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4967448685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760606164880E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001790033 0.000229503 0.000114823 2 8 0.000182290 0.000639509 0.001725060 3 8 0.000079514 -0.000168260 -0.000546527 4 6 -0.000485982 0.000185290 0.000806418 5 6 -0.000174289 -0.000007373 0.000157155 6 6 -0.000044021 -0.000137127 -0.000480433 7 6 -0.000403392 0.000008166 -0.000199032 8 6 -0.000582517 0.000129404 0.000683832 9 1 -0.000035494 0.000022936 0.000127495 10 1 -0.000005368 0.000000943 0.000021287 11 1 -0.000040739 0.000000017 -0.000031213 12 1 -0.000054420 0.000030823 0.000111003 13 6 -0.000100188 -0.000178648 -0.000729246 14 6 -0.000072141 -0.000437696 -0.000980324 15 1 -0.000030949 -0.000106212 -0.000087297 16 6 0.000001769 -0.000171097 -0.000471855 17 1 0.000001160 -0.000013683 -0.000039587 18 1 -0.000005280 -0.000015542 -0.000037627 19 1 -0.000019987 -0.000010953 -0.000143933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790033 RMS 0.000446044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011425322 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.33543 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.863276 -0.275495 -0.476100 2 8 0 3.211563 -0.414160 0.063322 3 8 0 1.361350 1.341735 -0.327259 4 6 0 -3.143919 0.272787 -0.398602 5 6 0 -2.133900 1.193816 -0.104002 6 6 0 -0.874035 0.741621 0.298977 7 6 0 -1.647494 -1.560550 0.131880 8 6 0 -2.900958 -1.099556 -0.278408 9 1 0 -4.120636 0.625336 -0.725916 10 1 0 -2.326777 2.261581 -0.201331 11 1 0 -1.464286 -2.629000 0.226477 12 1 0 -3.691304 -1.813176 -0.508870 13 6 0 -0.626116 -0.643094 0.412263 14 6 0 0.747500 -1.077866 0.754666 15 1 0 1.033577 -0.794893 1.786483 16 6 0 0.274691 1.681464 0.540170 17 1 0 0.056017 2.730347 0.254371 18 1 0 0.624292 1.659923 1.590183 19 1 0 0.894116 -2.170884 0.714286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458795 0.000000 3 O 1.699858 2.580506 0.000000 4 C 5.037720 6.409168 4.630895 0.000000 5 C 4.274897 5.584582 3.505495 1.398293 0.000000 6 C 3.021282 4.252467 2.397761 2.420495 1.397902 7 C 3.787679 4.992930 4.205616 2.425247 2.806914 8 C 4.839017 6.160314 4.912185 1.398858 2.424532 9 H 6.056493 7.447456 5.542953 1.088761 2.158025 10 H 4.905997 6.156529 3.803190 2.159152 1.089402 11 H 4.135852 5.176457 4.904853 3.410610 3.895064 12 H 5.763583 7.066415 5.959510 2.159405 3.410488 13 C 2.668594 3.860305 2.904559 2.799227 2.431909 14 C 1.844869 2.643875 2.720633 4.277550 3.768331 15 H 2.465250 2.803188 3.023330 4.833840 4.190681 16 C 2.717738 3.639264 1.431320 3.814782 2.540486 17 H 3.582577 4.458912 1.992594 4.087244 2.699091 18 H 3.090380 3.650629 2.078721 4.480941 3.270343 19 H 2.439013 2.979999 3.693456 4.849307 4.599965 6 7 8 9 10 6 C 0.000000 7 C 2.434368 0.000000 8 C 2.798521 1.397148 0.000000 9 H 3.406515 3.410329 2.159429 0.000000 10 H 2.161260 3.896298 3.410699 2.484033 0.000000 11 H 3.422680 1.088164 2.158271 4.307430 4.984446 12 H 3.888008 2.156743 1.089501 2.485513 4.308150 13 C 1.411288 1.401268 2.420803 3.887935 3.421387 14 C 2.479428 2.521278 3.791959 5.365796 4.638644 15 H 2.865752 3.242234 4.453892 5.907209 4.958369 16 C 1.503679 3.791062 4.299871 4.694389 2.766586 17 H 2.195909 4.618306 4.867824 4.778752 2.470853 18 H 2.180706 4.202274 4.851159 5.380431 3.504330 19 H 3.432423 2.677963 4.066420 5.919524 5.555111 11 12 13 14 15 11 H 0.000000 12 H 2.483126 0.000000 13 C 2.163531 3.407778 0.000000 14 C 2.752635 4.673348 1.480908 0.000000 15 H 3.469422 5.350705 2.160117 1.107501 0.000000 16 C 4.658599 5.389073 2.496274 2.807750 2.874291 17 H 5.570880 5.938733 3.445336 3.902682 3.966145 18 H 4.961523 5.923918 2.873135 2.865093 2.496431 19 H 2.451508 4.759217 2.176342 1.103546 1.749973 16 17 18 19 16 C 0.000000 17 H 1.108898 0.000000 18 H 1.106893 1.803646 0.000000 19 H 3.905712 4.993595 3.938918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3066662 0.7140281 0.5866741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4285457540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762892791082E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001684414 0.000200572 0.000121902 2 8 0.000110746 0.000597416 0.001667759 3 8 0.000012980 -0.000189260 -0.000618264 4 6 -0.000436344 0.000176138 0.000763182 5 6 -0.000162780 0.000001365 0.000201135 6 6 -0.000045474 -0.000119499 -0.000410300 7 6 -0.000356754 0.000012433 -0.000209845 8 6 -0.000508622 0.000124483 0.000603295 9 1 -0.000030528 0.000021011 0.000119854 10 1 -0.000005769 0.000001464 0.000027413 11 1 -0.000035979 0.000000739 -0.000033416 12 1 -0.000047421 0.000027642 0.000096473 13 6 -0.000087848 -0.000156329 -0.000667739 14 6 -0.000060579 -0.000405553 -0.000918832 15 1 -0.000027936 -0.000100150 -0.000084595 16 6 0.000013602 -0.000158377 -0.000448711 17 1 0.000001791 -0.000012425 -0.000036626 18 1 0.000001251 -0.000014665 -0.000037151 19 1 -0.000018749 -0.000007005 -0.000135535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684414 RMS 0.000421244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012102792 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.60458 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.871933 -0.274410 -0.475729 2 8 0 3.213558 -0.407773 0.081970 3 8 0 1.361085 1.339622 -0.334410 4 6 0 -3.150215 0.275208 -0.387618 5 6 0 -2.136253 1.194242 -0.100755 6 6 0 -0.874266 0.739913 0.293470 7 6 0 -1.652103 -1.560684 0.128819 8 6 0 -2.908417 -1.097599 -0.270128 9 1 0 -4.129066 0.629544 -0.706476 10 1 0 -2.328058 2.262382 -0.196111 11 1 0 -1.469721 -2.629530 0.220589 12 1 0 -3.701919 -1.809847 -0.493827 13 6 0 -0.627086 -0.645127 0.402800 14 6 0 0.746354 -1.083592 0.741362 15 1 0 1.029955 -0.810891 1.776869 16 6 0 0.275017 1.679230 0.533659 17 1 0 0.056313 2.728205 0.248140 18 1 0 0.624994 1.657408 1.583564 19 1 0 0.891156 -2.176594 0.691295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459030 0.000000 3 O 1.698834 2.580391 0.000000 4 C 5.052902 6.417521 4.635475 0.000000 5 C 4.285219 5.587514 3.508147 1.398224 0.000000 6 C 3.026900 4.251143 2.398056 2.420697 1.398013 7 C 3.799844 5.000605 4.207809 2.425190 2.806550 8 C 4.855066 6.170770 4.916586 1.398882 2.424347 9 H 6.073086 7.457332 5.548369 1.088749 2.158028 10 H 4.914614 6.157643 3.805310 2.159045 1.089406 11 H 4.147060 5.185414 4.906695 3.410496 3.894709 12 H 5.781499 7.079631 5.964778 2.159425 3.410332 13 C 2.674761 3.861323 2.904398 2.799635 2.431960 14 C 1.844727 2.641709 2.721607 4.278339 3.769231 15 H 2.463928 2.793440 3.031807 4.830987 4.191766 16 C 2.717667 3.632441 1.431230 3.814740 2.540063 17 H 3.582758 4.453107 1.992475 4.086954 2.698539 18 H 3.086659 3.635990 2.078807 4.477526 3.267405 19 H 2.437657 2.982206 3.692787 4.848512 4.599465 6 7 8 9 10 6 C 0.000000 7 C 2.434110 0.000000 8 C 2.798547 1.397115 0.000000 9 H 3.406728 3.410303 2.159492 0.000000 10 H 2.161276 3.895938 3.410538 2.484001 0.000000 11 H 3.422430 1.088171 2.158115 4.307334 4.984094 12 H 3.888025 2.156737 1.089488 2.485620 4.308037 13 C 1.411165 1.401418 2.421164 3.888334 3.421346 14 C 2.480360 2.520996 3.792184 5.366636 4.639656 15 H 2.869063 3.236000 4.447828 5.904012 4.961241 16 C 1.503615 3.791403 4.300129 4.694223 2.765616 17 H 2.195754 4.618170 4.867751 4.778395 2.469731 18 H 2.180349 4.202092 4.848838 5.376046 3.500536 19 H 3.432345 2.676545 4.065135 5.918683 5.554758 11 12 13 14 15 11 H 0.000000 12 H 2.482937 0.000000 13 C 2.163583 3.408095 0.000000 14 C 2.751748 4.673357 1.480950 0.000000 15 H 3.460901 5.342715 2.159011 1.107732 0.000000 16 C 4.659135 5.389379 2.496708 2.810424 2.883783 17 H 5.570894 5.938748 3.445333 3.905024 3.976203 18 H 4.962194 5.921114 2.874644 2.870037 2.508757 19 H 2.449583 4.757663 2.175702 1.103688 1.750109 16 17 18 19 16 C 0.000000 17 H 1.108919 0.000000 18 H 1.106914 1.803707 0.000000 19 H 3.907922 4.995037 3.945448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3150265 0.7119990 0.5849234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3674800185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000120 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765046663062E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001579526 0.000166551 0.000131929 2 8 0.000047278 0.000573269 0.001603467 3 8 -0.000038342 -0.000209061 -0.000670819 4 6 -0.000391730 0.000168031 0.000723690 5 6 -0.000149548 0.000008744 0.000236771 6 6 -0.000044497 -0.000104944 -0.000350283 7 6 -0.000316392 0.000015638 -0.000220089 8 6 -0.000444650 0.000120671 0.000531107 9 1 -0.000026025 0.000019297 0.000113083 10 1 -0.000005665 0.000001739 0.000032430 11 1 -0.000031975 0.000001450 -0.000035442 12 1 -0.000041547 0.000024896 0.000083600 13 6 -0.000076555 -0.000137551 -0.000612579 14 6 -0.000050975 -0.000377833 -0.000858523 15 1 -0.000025467 -0.000094357 -0.000081499 16 6 0.000025173 -0.000147494 -0.000428420 17 1 0.000002502 -0.000011467 -0.000034284 18 1 0.000006562 -0.000013692 -0.000036960 19 1 -0.000017674 -0.000003886 -0.000127178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603467 RMS 0.000398472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012793788 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.87374 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.880470 -0.273471 -0.475294 2 8 0 3.215031 -0.401232 0.100972 3 8 0 1.360265 1.337186 -0.342502 4 6 0 -3.156193 0.277685 -0.376577 5 6 0 -2.138575 1.194762 -0.096833 6 6 0 -0.874486 0.738312 0.288505 7 6 0 -1.656393 -1.560753 0.125425 8 6 0 -2.915372 -1.095604 -0.262423 9 1 0 -4.137088 0.633786 -0.687034 10 1 0 -2.329443 2.263287 -0.189770 11 1 0 -1.474741 -2.629998 0.214022 12 1 0 -3.711756 -1.806507 -0.480012 13 6 0 -0.627980 -0.647051 0.393591 14 6 0 0.745271 -1.089246 0.728208 15 1 0 1.026526 -0.826842 1.767255 16 6 0 0.275542 1.677029 0.527072 17 1 0 0.056769 2.726101 0.241917 18 1 0 0.626640 1.654936 1.576606 19 1 0 0.888223 -2.182143 0.668438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459267 0.000000 3 O 1.697781 2.580489 0.000000 4 C 5.067691 6.425067 4.639191 0.000000 5 C 4.295539 5.589940 3.510345 1.398153 0.000000 6 C 3.032635 4.249457 2.398110 2.420888 1.398124 7 C 3.811477 5.007580 4.209184 2.425131 2.806200 8 C 4.870453 6.180296 4.919954 1.398909 2.424171 9 H 6.089249 7.466316 5.552870 1.088736 2.158028 10 H 4.923416 6.158359 3.807222 2.158941 1.089410 11 H 4.157622 5.193663 4.907701 3.410382 3.894367 12 H 5.798553 7.091736 5.968846 2.159446 3.410182 13 C 2.680829 3.861967 2.903816 2.800028 2.432013 14 C 1.844610 2.639414 2.722537 4.279074 3.770139 15 H 2.462614 2.783379 3.040637 4.828161 4.192800 16 C 2.717532 3.625097 1.431180 3.814649 2.539646 17 H 3.582974 4.446875 1.992419 4.086612 2.698016 18 H 3.082391 3.620096 2.078977 4.474547 3.264747 19 H 2.436331 2.984577 3.691950 4.847691 4.598981 6 7 8 9 10 6 C 0.000000 7 C 2.433860 0.000000 8 C 2.798568 1.397075 0.000000 9 H 3.406930 3.410270 2.159554 0.000000 10 H 2.161294 3.895591 3.410387 2.483974 0.000000 11 H 3.422187 1.088178 2.157958 4.307236 4.983753 12 H 3.888036 2.156726 1.089475 2.485719 4.307929 13 C 1.411042 1.401570 2.421512 3.888719 3.421309 14 C 2.481315 2.520646 3.792321 5.367418 4.640692 15 H 2.872326 3.229905 4.441890 5.900837 4.964008 16 C 1.503552 3.791692 4.300317 4.694009 2.764689 17 H 2.195612 4.617966 4.867588 4.777988 2.468716 18 H 2.180088 4.202240 4.846993 5.372143 3.496942 19 H 3.432281 2.675081 4.063792 5.917813 5.554434 11 12 13 14 15 11 H 0.000000 12 H 2.482752 0.000000 13 C 2.163638 3.408401 0.000000 14 C 2.750774 4.673259 1.480987 0.000000 15 H 3.452570 5.334911 2.157931 1.107962 0.000000 16 C 4.659611 5.389600 2.497102 2.813073 2.893338 17 H 5.570825 5.938645 3.445292 3.907350 3.986288 18 H 4.963174 5.918864 2.876237 2.874785 2.521008 19 H 2.447584 4.756033 2.175068 1.103826 1.750248 16 17 18 19 16 C 0.000000 17 H 1.108930 0.000000 18 H 1.106923 1.803757 0.000000 19 H 3.910060 4.996408 3.951755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3230543 0.7101010 0.5833014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3135143302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767080768614E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001477969 0.000132317 0.000142918 2 8 -0.000008453 0.000559345 0.001534734 3 8 -0.000077291 -0.000226632 -0.000706494 4 6 -0.000351642 0.000160388 0.000686952 5 6 -0.000135500 0.000014677 0.000264646 6 6 -0.000041946 -0.000092859 -0.000299126 7 6 -0.000281620 0.000018054 -0.000228471 8 6 -0.000389467 0.000117536 0.000467155 9 1 -0.000021954 0.000017725 0.000106930 10 1 -0.000005215 0.000001786 0.000036393 11 1 -0.000028628 0.000002166 -0.000037098 12 1 -0.000036592 0.000022552 0.000072324 13 6 -0.000066396 -0.000121708 -0.000563123 14 6 -0.000042896 -0.000353585 -0.000800873 15 1 -0.000023413 -0.000088899 -0.000078241 16 6 0.000035766 -0.000138067 -0.000410167 17 1 0.000003211 -0.000010734 -0.000032403 18 1 0.000010772 -0.000012677 -0.000036934 19 1 -0.000016705 -0.000001384 -0.000119122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534734 RMS 0.000377442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013492562 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 9.14292 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.888854 -0.272693 -0.474785 2 8 0 3.215993 -0.394460 0.120220 3 8 0 1.358977 1.334431 -0.351411 4 6 0 -3.161859 0.280214 -0.365494 5 6 0 -2.140836 1.195366 -0.092298 6 6 0 -0.874678 0.736802 0.284036 7 6 0 -1.660390 -1.560762 0.121714 8 6 0 -2.921861 -1.093570 -0.255268 9 1 0 -4.144711 0.638063 -0.667596 10 1 0 -2.330874 2.264283 -0.182409 11 1 0 -1.479394 -2.630409 0.206811 12 1 0 -3.720884 -1.803153 -0.467363 13 6 0 -0.628799 -0.648883 0.384629 14 6 0 0.744245 -1.094843 0.715241 15 1 0 1.023258 -0.842730 1.757677 16 6 0 0.276261 1.674858 0.520409 17 1 0 0.057390 2.724023 0.235659 18 1 0 0.629135 1.652536 1.569339 19 1 0 0.885310 -2.187545 0.645781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459505 0.000000 3 O 1.696714 2.580699 0.000000 4 C 5.082061 6.431803 4.642147 0.000000 5 C 4.305797 5.591808 3.512146 1.398079 0.000000 6 C 3.038420 4.247372 2.397950 2.421066 1.398236 7 C 3.822573 5.013918 4.209818 2.425071 2.805863 8 C 4.885182 6.188941 4.922398 1.398940 2.424002 9 H 6.104962 7.474404 5.556572 1.088724 2.158025 10 H 4.932325 6.158590 3.808961 2.158839 1.089413 11 H 4.167552 5.201310 4.907944 3.410271 3.894037 12 H 5.814768 7.102812 5.971840 2.159469 3.410035 13 C 2.686761 3.862261 2.902851 2.800411 2.432071 14 C 1.844511 2.637067 2.723419 4.279768 3.771056 15 H 2.461318 2.773138 3.049752 4.825356 4.193773 16 C 2.717319 3.617215 1.431165 3.814515 2.539228 17 H 3.583196 4.440161 1.992422 4.086215 2.697508 18 H 3.077636 3.603050 2.079216 4.471965 3.262327 19 H 2.435041 2.987214 3.690944 4.846864 4.598522 6 7 8 9 10 6 C 0.000000 7 C 2.433617 0.000000 8 C 2.798584 1.397029 0.000000 9 H 3.407121 3.410233 2.159613 0.000000 10 H 2.161314 3.895255 3.410243 2.483950 0.000000 11 H 3.421952 1.088185 2.157800 4.307135 4.983425 12 H 3.888041 2.156711 1.089463 2.485811 4.307826 13 C 1.410922 1.401723 2.421848 3.889094 3.421277 14 C 2.482291 2.520243 3.792390 5.368155 4.641752 15 H 2.875535 3.223960 4.436083 5.897678 4.966656 16 C 1.503489 3.791940 4.300448 4.693751 2.763789 17 H 2.195481 4.617698 4.867336 4.777527 2.467782 18 H 2.179914 4.202716 4.845602 5.368672 3.493495 19 H 3.432233 2.673592 4.062416 5.916936 5.554144 11 12 13 14 15 11 H 0.000000 12 H 2.482568 0.000000 13 C 2.163695 3.408698 0.000000 14 C 2.749733 4.673075 1.481024 0.000000 15 H 3.444452 5.327298 2.156879 1.108189 0.000000 16 C 4.660041 5.389752 2.497467 2.815707 2.902944 17 H 5.570680 5.938427 3.445220 3.909668 3.996394 18 H 4.964473 5.917145 2.877927 2.879379 2.533211 19 H 2.445537 4.754354 2.174444 1.103958 1.750391 16 17 18 19 16 C 0.000000 17 H 1.108934 0.000000 18 H 1.106920 1.803795 0.000000 19 H 3.912137 4.997715 3.957879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3307555 0.7083297 0.5818047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2664010489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769005613522E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001381297 0.000100719 0.000153813 2 8 -0.000057493 0.000550473 0.001463208 3 8 -0.000105845 -0.000241227 -0.000727269 4 6 -0.000315585 0.000152860 0.000652328 5 6 -0.000121245 0.000019141 0.000285339 6 6 -0.000038392 -0.000082785 -0.000255841 7 6 -0.000251745 0.000019870 -0.000234327 8 6 -0.000341946 0.000114696 0.000411147 9 1 -0.000018281 0.000016251 0.000101241 10 1 -0.000004534 0.000001633 0.000039364 11 1 -0.000025829 0.000002879 -0.000038285 12 1 -0.000032378 0.000020564 0.000062556 13 6 -0.000057365 -0.000108301 -0.000518734 14 6 -0.000035993 -0.000332114 -0.000746758 15 1 -0.000021685 -0.000083807 -0.000075000 16 6 0.000044977 -0.000129727 -0.000393415 17 1 0.000003863 -0.000010161 -0.000030882 18 1 0.000013988 -0.000011642 -0.000036967 19 1 -0.000015810 0.000000680 -0.000111518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463208 RMS 0.000357856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014212984 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 9.41210 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.897069 -0.272077 -0.474197 2 8 0 3.216452 -0.387415 0.139625 3 8 0 1.357302 1.331373 -0.361011 4 6 0 -3.167221 0.282788 -0.354383 5 6 0 -2.143010 1.196040 -0.087218 6 6 0 -0.874823 0.735367 0.280008 7 6 0 -1.664124 -1.560716 0.117712 8 6 0 -2.927923 -1.091501 -0.248624 9 1 0 -4.151947 0.642369 -0.648173 10 1 0 -2.332302 2.265357 -0.174138 11 1 0 -1.483729 -2.630767 0.199015 12 1 0 -3.729375 -1.799783 -0.455791 13 6 0 -0.629544 -0.650639 0.375901 14 6 0 0.743270 -1.100394 0.702473 15 1 0 1.020125 -0.858552 1.748153 16 6 0 0.277165 1.672714 0.513668 17 1 0 0.058171 2.721961 0.229326 18 1 0 0.632374 1.650235 1.561793 19 1 0 0.882416 -2.192813 0.623350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459744 0.000000 3 O 1.695644 2.580951 0.000000 4 C 5.096005 6.437740 4.644447 0.000000 5 C 4.315942 5.593087 3.513611 1.398004 0.000000 6 C 3.044200 4.244865 2.397605 2.421233 1.398347 7 C 3.833150 5.019675 4.209795 2.425012 2.805537 8 C 4.899274 6.196759 4.924033 1.398971 2.423837 9 H 6.120218 7.481603 5.559587 1.088713 2.158019 10 H 4.941273 6.158272 3.810568 2.158740 1.089415 11 H 4.176892 5.208441 4.907508 3.410161 3.893717 12 H 5.830188 7.112933 5.973893 2.159491 3.409891 13 C 2.692535 3.862227 2.901545 2.800787 2.432136 14 C 1.844428 2.634723 2.724248 4.280430 3.771981 15 H 2.460045 2.762822 3.059090 4.822570 4.194683 16 C 2.717017 3.608802 1.431180 3.814342 2.538805 17 H 3.583399 4.432945 1.992480 4.085760 2.697005 18 H 3.072457 3.584974 2.079512 4.469739 3.260106 19 H 2.433795 2.990180 3.689765 4.846042 4.598090 6 7 8 9 10 6 C 0.000000 7 C 2.433379 0.000000 8 C 2.798592 1.396980 0.000000 9 H 3.407302 3.410194 2.159671 0.000000 10 H 2.161333 3.894929 3.410104 2.483930 0.000000 11 H 3.421722 1.088191 2.157641 4.307033 4.983106 12 H 3.888040 2.156692 1.089452 2.485897 4.307726 13 C 1.410805 1.401877 2.422177 3.889463 3.421251 14 C 2.483289 2.519799 3.792404 5.368856 4.642830 15 H 2.878690 3.218162 4.430403 5.894529 4.969183 16 C 1.503427 3.792157 4.300531 4.693454 2.762900 17 H 2.195359 4.617368 4.867000 4.777007 2.466907 18 H 2.179816 4.203508 4.844630 5.365582 3.490148 19 H 3.432202 2.672093 4.061023 5.916065 5.553888 11 12 13 14 15 11 H 0.000000 12 H 2.482384 0.000000 13 C 2.163753 3.408988 0.000000 14 C 2.748643 4.672823 1.481063 0.000000 15 H 3.436548 5.319872 2.155855 1.108414 0.000000 16 C 4.660440 5.389846 2.497813 2.818339 2.912602 17 H 5.570464 5.938102 3.445122 3.911985 4.006528 18 H 4.966089 5.915921 2.879722 2.883868 2.545407 19 H 2.443462 4.752645 2.173834 1.104083 1.750542 16 17 18 19 16 C 0.000000 17 H 1.108931 0.000000 18 H 1.106907 1.803821 0.000000 19 H 3.914161 4.998963 3.963864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3381363 0.7066790 0.5804281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2257543910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770829415127E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001289781 0.000073197 0.000163849 2 8 -0.000100399 0.000543241 0.001390138 3 8 -0.000125529 -0.000252343 -0.000734932 4 6 -0.000283086 0.000145296 0.000619398 5 6 -0.000107204 0.000022179 0.000299400 6 6 -0.000034246 -0.000074408 -0.000219542 7 6 -0.000226137 0.000021223 -0.000237387 8 6 -0.000300998 0.000111829 0.000362608 9 1 -0.000014967 0.000014848 0.000095912 10 1 -0.000003707 0.000001313 0.000041428 11 1 -0.000023486 0.000003572 -0.000038972 12 1 -0.000028762 0.000018883 0.000054192 13 6 -0.000049405 -0.000096885 -0.000478838 14 6 -0.000030007 -0.000312880 -0.000696532 15 1 -0.000020213 -0.000079083 -0.000071899 16 6 0.000052595 -0.000122148 -0.000377787 17 1 0.000004421 -0.000009693 -0.000029645 18 1 0.000016316 -0.000010594 -0.000036958 19 1 -0.000014968 0.000002454 -0.000104433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390138 RMS 0.000339393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014962663 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 9.68129 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.905106 -0.271611 -0.473528 2 8 0 3.216421 -0.380084 0.159117 3 8 0 1.355320 1.328034 -0.371179 4 6 0 -3.172294 0.285398 -0.343253 5 6 0 -2.145080 1.196771 -0.081664 6 6 0 -0.874911 0.733992 0.276365 7 6 0 -1.667625 -1.560623 0.113455 8 6 0 -2.933602 -1.089401 -0.242439 9 1 0 -4.158810 0.646697 -0.628769 10 1 0 -2.333688 2.266490 -0.165071 11 1 0 -1.487795 -2.631075 0.190701 12 1 0 -3.737301 -1.796398 -0.445185 13 6 0 -0.630218 -0.652331 0.367387 14 6 0 0.742343 -1.105914 0.689900 15 1 0 1.017104 -0.874322 1.738685 16 6 0 0.278238 1.670598 0.506848 17 1 0 0.059101 2.719907 0.222881 18 1 0 0.636249 1.648059 1.553997 19 1 0 0.879538 -2.197958 0.601136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459984 0.000000 3 O 1.694581 2.581197 0.000000 4 C 5.109523 6.442897 4.646198 0.000000 5 C 4.325935 5.593759 3.514804 1.397927 0.000000 6 C 3.049930 4.241923 2.397108 2.421391 1.398456 7 C 3.843242 5.024904 4.209204 2.424954 2.805220 8 C 4.912767 6.203802 4.924979 1.399003 2.423675 9 H 6.135020 7.487929 5.562032 1.088701 2.158012 10 H 4.950200 6.157366 3.812080 2.158642 1.089416 11 H 4.185695 5.215132 4.906481 3.410053 3.893407 12 H 5.844873 7.122175 5.975143 2.159513 3.409748 13 C 2.698139 3.861881 2.899946 2.801159 2.432207 14 C 1.844355 2.632417 2.725020 4.281068 3.772914 15 H 2.458799 2.752508 3.068597 4.819800 4.195534 16 C 2.716618 3.599880 1.431219 3.814135 2.538371 17 H 3.583560 4.425232 1.992587 4.085249 2.696499 18 H 3.066918 3.565998 2.079851 4.467818 3.258042 19 H 2.432592 2.993505 3.688412 4.845232 4.597686 6 7 8 9 10 6 C 0.000000 7 C 2.433145 0.000000 8 C 2.798594 1.396928 0.000000 9 H 3.407475 3.410155 2.159727 0.000000 10 H 2.161353 3.894613 3.409969 2.483912 0.000000 11 H 3.421497 1.088198 2.157482 4.306930 4.982796 12 H 3.888031 2.156671 1.089441 2.485978 4.307627 13 C 1.410692 1.402030 2.422498 3.889828 3.421233 14 C 2.484306 2.519324 3.792374 5.369528 4.643926 15 H 2.881800 3.212499 4.424838 5.891385 4.971598 16 C 1.503364 3.792351 4.300575 4.693122 2.762013 17 H 2.195244 4.616979 4.866583 4.776430 2.466077 18 H 2.179785 4.204596 4.844038 5.362815 3.486857 19 H 3.432186 2.670593 4.059625 5.915207 5.553664 11 12 13 14 15 11 H 0.000000 12 H 2.482200 0.000000 13 C 2.163813 3.409271 0.000000 14 C 2.747514 4.672515 1.481107 0.000000 15 H 3.428842 5.312615 2.154857 1.108637 0.000000 16 C 4.660817 5.389896 2.498147 2.820979 2.922321 17 H 5.570183 5.937676 3.445001 3.914311 4.016704 18 H 4.968010 5.915146 2.881627 2.888301 2.557648 19 H 2.441375 4.750920 2.173239 1.104202 1.750701 16 17 18 19 16 C 0.000000 17 H 1.108922 0.000000 18 H 1.106887 1.803837 0.000000 19 H 3.916144 5.000160 3.969758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452033 0.7051416 0.5791644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1910929019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772558323030E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001203502 0.000050305 0.000172748 2 8 -0.000137881 0.000535510 0.001316194 3 8 -0.000137589 -0.000259768 -0.000731196 4 6 -0.000253768 0.000137544 0.000587812 5 6 -0.000093585 0.000023900 0.000307484 6 6 -0.000029855 -0.000067357 -0.000189442 7 6 -0.000204132 0.000022208 -0.000237617 8 6 -0.000265686 0.000108793 0.000320929 9 1 -0.000011961 0.000013493 0.000090868 10 1 -0.000002796 0.000000867 0.000042656 11 1 -0.000021521 0.000004231 -0.000039157 12 1 -0.000025625 0.000017453 0.000047104 13 6 -0.000042437 -0.000087176 -0.000442909 14 6 -0.000024770 -0.000295441 -0.000650172 15 1 -0.000018952 -0.000074713 -0.000069028 16 6 0.000058507 -0.000115081 -0.000362949 17 1 0.000004861 -0.000009292 -0.000028629 18 1 0.000017857 -0.000009537 -0.000036826 19 1 -0.000014170 0.000004061 -0.000097872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316194 RMS 0.000321768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015768574 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.95049 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.912966 -0.271279 -0.472778 2 8 0 3.215911 -0.372469 0.178644 3 8 0 1.353104 1.324442 -0.381798 4 6 0 -3.177093 0.288033 -0.332111 5 6 0 -2.147032 1.197544 -0.075705 6 6 0 -0.874931 0.732665 0.273047 7 6 0 -1.670923 -1.560487 0.108978 8 6 0 -2.938940 -1.087275 -0.236655 9 1 0 -4.165321 0.651035 -0.609383 10 1 0 -2.335000 2.267665 -0.155323 11 1 0 -1.491637 -2.631337 0.181943 12 1 0 -3.744734 -1.793000 -0.435423 13 6 0 -0.630826 -0.653971 0.359063 14 6 0 0.741459 -1.111413 0.677503 15 1 0 1.014174 -0.890063 1.729262 16 6 0 0.279463 1.668511 0.499945 17 1 0 0.060165 2.717856 0.216287 18 1 0 0.640649 1.646028 1.545977 19 1 0 0.876676 -2.202993 0.579107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460225 0.000000 3 O 1.693532 2.581405 0.000000 4 C 5.122628 6.447297 4.647505 0.000000 5 C 4.335745 5.593817 3.515785 1.397849 0.000000 6 C 3.055573 4.238540 2.396490 2.421541 1.398563 7 C 3.852889 5.029651 4.208137 2.424898 2.804910 8 C 4.925708 6.210122 4.925352 1.399035 2.423514 9 H 6.149382 7.493406 5.564018 1.088690 2.158003 10 H 4.959055 6.155847 3.813538 2.158545 1.089417 11 H 4.194026 5.221447 4.904952 3.409946 3.893103 12 H 5.858891 7.130608 5.975724 2.159534 3.409605 13 C 2.703569 3.861241 2.898098 2.801530 2.432284 14 C 1.844289 2.630174 2.725733 4.281684 3.773855 15 H 2.457580 2.742255 3.078227 4.817042 4.196335 16 C 2.716120 3.590483 1.431279 3.813898 2.537924 17 H 3.583659 4.417042 1.992737 4.084682 2.695983 18 H 3.061083 3.546252 2.080223 4.466152 3.256094 19 H 2.431435 2.997200 3.686885 4.844437 4.597307 6 7 8 9 10 6 C 0.000000 7 C 2.432913 0.000000 8 C 2.798591 1.396875 0.000000 9 H 3.407640 3.410116 2.159782 0.000000 10 H 2.161371 3.894303 3.409836 2.483896 0.000000 11 H 3.421277 1.088204 2.157322 4.306826 4.982492 12 H 3.888018 2.156647 1.089431 2.486054 4.307529 13 C 1.410583 1.402183 2.422813 3.890191 3.421221 14 C 2.485342 2.518824 3.792309 5.370176 4.645037 15 H 2.884879 3.206952 4.419371 5.888244 4.973919 16 C 1.503302 3.792531 4.300588 4.692757 2.761118 17 H 2.195134 4.616536 4.866088 4.775795 2.465275 18 H 2.179809 4.205956 4.843777 5.360311 3.483581 19 H 3.432183 2.669100 4.058229 5.914365 5.553470 11 12 13 14 15 11 H 0.000000 12 H 2.482015 0.000000 13 C 2.163873 3.409549 0.000000 14 C 2.746355 4.672162 1.481156 0.000000 15 H 3.421305 5.305504 2.153883 1.108858 0.000000 16 C 4.661182 5.389911 2.498479 2.823641 2.932119 17 H 5.569842 5.937155 3.444861 3.916655 4.026948 18 H 4.970219 5.914765 2.883645 2.892731 2.569994 19 H 2.439287 4.749189 2.172660 1.104315 1.750871 16 17 18 19 16 C 0.000000 17 H 1.108909 0.000000 18 H 1.106862 1.803844 0.000000 19 H 3.918096 5.001308 3.975614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3519638 0.7037093 0.5780056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1618809269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774196710463E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001122215 0.000032041 0.000180421 2 8 -0.000170450 0.000525968 0.001241787 3 8 -0.000143156 -0.000263482 -0.000717709 4 6 -0.000227252 0.000129616 0.000557291 5 6 -0.000080576 0.000024442 0.000310213 6 6 -0.000025466 -0.000061394 -0.000164756 7 6 -0.000185218 0.000022892 -0.000235163 8 6 -0.000235111 0.000105427 0.000285430 9 1 -0.000009220 0.000012173 0.000086054 10 1 -0.000001848 0.000000332 0.000043132 11 1 -0.000019865 0.000004840 -0.000038869 12 1 -0.000022876 0.000016223 0.000041154 13 6 -0.000036354 -0.000078848 -0.000410427 14 6 -0.000020143 -0.000279417 -0.000607432 15 1 -0.000017872 -0.000070667 -0.000066437 16 6 0.000062708 -0.000108339 -0.000348608 17 1 0.000005172 -0.000008929 -0.000027772 18 1 0.000018716 -0.000008476 -0.000036508 19 1 -0.000013405 0.000005598 -0.000091801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241787 RMS 0.000304733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016656550 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.21970 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.920652 -0.271062 -0.471948 2 8 0 3.214933 -0.364586 0.198164 3 8 0 1.350726 1.320629 -0.392760 4 6 0 -3.181636 0.290682 -0.320957 5 6 0 -2.148856 1.198343 -0.069406 6 6 0 -0.874878 0.731372 0.269993 7 6 0 -1.674049 -1.560314 0.104318 8 6 0 -2.943980 -1.085128 -0.231211 9 1 0 -4.171501 0.655374 -0.590009 10 1 0 -2.336212 2.268864 -0.145004 11 1 0 -1.495300 -2.631555 0.172815 12 1 0 -3.751744 -1.789591 -0.426376 13 6 0 -0.631371 -0.655570 0.350902 14 6 0 0.740613 -1.116906 0.665254 15 1 0 1.011318 -0.905808 1.719866 16 6 0 0.280820 1.666455 0.492954 17 1 0 0.061345 2.715803 0.209512 18 1 0 0.645468 1.644162 1.537758 19 1 0 0.873828 -2.207927 0.557212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460467 0.000000 3 O 1.692503 2.581552 0.000000 4 C 5.135338 6.450966 4.648467 0.000000 5 C 4.345352 5.593262 3.516615 1.397770 0.000000 6 C 3.061100 4.234718 2.395783 2.421686 1.398669 7 C 3.862140 5.033957 4.206683 2.424843 2.804606 8 C 4.938147 6.215767 4.925268 1.399067 2.423354 9 H 6.163322 7.498063 5.565650 1.088679 2.157993 10 H 4.967797 6.153701 3.814976 2.158450 1.089418 11 H 4.201948 5.227436 4.903009 3.409841 3.892805 12 H 5.872314 7.138297 5.975767 2.159554 3.409462 13 C 2.708828 3.860319 2.896049 2.801899 2.432368 14 C 1.844226 2.628007 2.726391 4.282283 3.774802 15 H 2.456388 2.732109 3.087945 4.814292 4.197100 16 C 2.715521 3.580649 1.431357 3.813634 2.537460 17 H 3.583681 4.408406 1.992923 4.084059 2.695453 18 H 3.055011 3.525866 2.080616 4.464690 3.254225 19 H 2.430320 3.001266 3.685185 4.843657 4.596949 6 7 8 9 10 6 C 0.000000 7 C 2.432683 0.000000 8 C 2.798582 1.396820 0.000000 9 H 3.407800 3.410078 2.159836 0.000000 10 H 2.161389 3.893999 3.409703 2.483881 0.000000 11 H 3.421059 1.088210 2.157162 4.306722 4.982194 12 H 3.888000 2.156623 1.089422 2.486127 4.307431 13 C 1.410478 1.402334 2.423125 3.890553 3.421216 14 C 2.486397 2.518303 3.792214 5.370802 4.646160 15 H 2.887944 3.201495 4.413982 5.885102 4.976167 16 C 1.503240 3.792702 4.300577 4.692361 2.760208 17 H 2.195026 4.616041 4.865521 4.775101 2.464491 18 H 2.179877 4.207561 4.843801 5.358011 3.480281 19 H 3.432192 2.667619 4.056839 5.913539 5.553298 11 12 13 14 15 11 H 0.000000 12 H 2.481828 0.000000 13 C 2.163933 3.409822 0.000000 14 C 2.745171 4.671769 1.481212 0.000000 15 H 3.413899 5.298508 2.152931 1.109077 0.000000 16 C 4.661543 5.389897 2.498814 2.826339 2.942018 17 H 5.569446 5.936546 3.444706 3.919025 4.037286 18 H 4.972697 5.914723 2.885777 2.897207 2.582509 19 H 2.437208 4.747458 2.172096 1.104422 1.751053 16 17 18 19 16 C 0.000000 17 H 1.108892 0.000000 18 H 1.106833 1.803844 0.000000 19 H 3.920028 5.002413 3.981483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3584252 0.7023739 0.5769431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1375597446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775747509142E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001045532 0.000018098 0.000186877 2 8 -0.000198508 0.000513863 0.001167173 3 8 -0.000143275 -0.000263616 -0.000696048 4 6 -0.000203218 0.000121503 0.000527577 5 6 -0.000068265 0.000023971 0.000308231 6 6 -0.000021285 -0.000056280 -0.000144734 7 6 -0.000168895 0.000023324 -0.000230241 8 6 -0.000208504 0.000101675 0.000255371 9 1 -0.000006700 0.000010879 0.000081418 10 1 -0.000000898 -0.000000258 0.000042940 11 1 -0.000018460 0.000005388 -0.000038150 12 1 -0.000020439 0.000015140 0.000036200 13 6 -0.000031068 -0.000071655 -0.000380885 14 6 -0.000016008 -0.000264481 -0.000567935 15 1 -0.000016943 -0.000066898 -0.000064152 16 6 0.000065260 -0.000101793 -0.000334495 17 1 0.000005352 -0.000008581 -0.000027022 18 1 0.000018993 -0.000007417 -0.000035961 19 1 -0.000012669 0.000007138 -0.000086164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167173 RMS 0.000288093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017653344 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.48891 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.928173 -0.270937 -0.471040 2 8 0 3.213500 -0.356455 0.217650 3 8 0 1.348247 1.316626 -0.403968 4 6 0 -3.185941 0.293336 -0.309789 5 6 0 -2.150547 1.199157 -0.062831 6 6 0 -0.874746 0.730103 0.267148 7 6 0 -1.677029 -1.560109 0.099511 8 6 0 -2.948760 -1.082966 -0.226044 9 1 0 -4.177370 0.659702 -0.570636 10 1 0 -2.337305 2.270072 -0.134217 11 1 0 -1.498820 -2.631732 0.163386 12 1 0 -3.758392 -1.786174 -0.417916 13 6 0 -0.631859 -0.657137 0.342875 14 6 0 0.739801 -1.122403 0.653116 15 1 0 1.008518 -0.921594 1.710472 16 6 0 0.282292 1.664430 0.485870 17 1 0 0.062622 2.713744 0.202527 18 1 0 0.650607 1.642478 1.529362 19 1 0 0.870993 -2.212769 0.535389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460710 0.000000 3 O 1.691499 2.581623 0.000000 4 C 5.147675 6.453934 4.649178 0.000000 5 C 4.354741 5.592101 3.517348 1.397691 0.000000 6 C 3.066489 4.230462 2.395016 2.421827 1.398774 7 C 3.871042 5.037857 4.204925 2.424789 2.804305 8 C 4.950140 6.220782 4.924832 1.399098 2.423193 9 H 6.176865 7.501928 5.567026 1.088668 2.157982 10 H 4.976392 6.150926 3.816428 2.158354 1.089419 11 H 4.209528 5.233143 4.900737 3.409736 3.892510 12 H 5.885217 7.145300 5.975394 2.159573 3.409318 13 C 2.713921 3.859128 2.893844 2.802267 2.432455 14 C 1.844165 2.625926 2.726994 4.282868 3.775756 15 H 2.455222 2.722103 3.097725 4.811548 4.197842 16 C 2.714820 3.570420 1.431447 3.813346 2.536978 17 H 3.583615 4.399362 1.993140 4.083382 2.694904 18 H 3.048760 3.504959 2.081020 4.463379 3.252395 19 H 2.429246 3.005694 3.683313 4.842892 4.596608 6 7 8 9 10 6 C 0.000000 7 C 2.432454 0.000000 8 C 2.798570 1.396766 0.000000 9 H 3.407956 3.410039 2.159888 0.000000 10 H 2.161406 3.893698 3.409571 2.483867 0.000000 11 H 3.420844 1.088216 2.157003 4.306618 4.981898 12 H 3.887979 2.156597 1.089413 2.486197 4.307332 13 C 1.410377 1.402485 2.423434 3.890915 3.421215 14 C 2.487471 2.517764 3.792093 5.371410 4.647296 15 H 2.891015 3.196100 4.408649 5.881954 4.978367 16 C 1.503177 3.792870 4.300547 4.691937 2.759275 17 H 2.194918 4.615498 4.864885 4.774349 2.463715 18 H 2.179980 4.209385 4.844062 5.355856 3.476921 19 H 3.432208 2.666152 4.055459 5.912728 5.553144 11 12 13 14 15 11 H 0.000000 12 H 2.481641 0.000000 13 C 2.163993 3.410093 0.000000 14 C 2.743964 4.671343 1.481275 0.000000 15 H 3.406581 5.291593 2.151998 1.109294 0.000000 16 C 4.661906 5.389863 2.499159 2.829085 2.952046 17 H 5.569000 5.935854 3.444538 3.921432 4.047753 18 H 4.975419 5.914965 2.888027 2.901780 2.595258 19 H 2.435145 4.745732 2.171547 1.104522 1.751247 16 17 18 19 16 C 0.000000 17 H 1.108872 0.000000 18 H 1.106803 1.803837 0.000000 19 H 3.921950 5.003478 3.987415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3645944 0.7011274 0.5759684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1175735561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777212551959E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000973009 0.000008004 0.000192168 2 8 -0.000222365 0.000498814 0.001092522 3 8 -0.000138950 -0.000260404 -0.000667709 4 6 -0.000181366 0.000113250 0.000498450 5 6 -0.000056719 0.000022658 0.000302163 6 6 -0.000017465 -0.000051818 -0.000128639 7 6 -0.000154735 0.000023544 -0.000223121 8 6 -0.000185178 0.000097493 0.000230006 9 1 -0.000004369 0.000009604 0.000076920 10 1 0.000000030 -0.000000872 0.000042165 11 1 -0.000017258 0.000005868 -0.000037047 12 1 -0.000018255 0.000014162 0.000032099 13 6 -0.000026476 -0.000065372 -0.000353804 14 6 -0.000012272 -0.000250342 -0.000531237 15 1 -0.000016144 -0.000063359 -0.000062180 16 6 0.000066276 -0.000095355 -0.000320375 17 1 0.000005407 -0.000008235 -0.000026322 18 1 0.000018788 -0.000006377 -0.000035167 19 1 -0.000011958 0.000008736 -0.000080893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092522 RMS 0.000271706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018788827 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.75813 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.935539 -0.270885 -0.470054 2 8 0 3.211620 -0.348105 0.237083 3 8 0 1.345726 1.312466 -0.415338 4 6 0 -3.190024 0.295985 -0.298604 5 6 0 -2.152102 1.199972 -0.056037 6 6 0 -0.874532 0.728849 0.264455 7 6 0 -1.679888 -1.559878 0.094591 8 6 0 -2.953317 -1.080794 -0.221093 9 1 0 -4.182950 0.664009 -0.551252 10 1 0 -2.338263 2.271274 -0.123057 11 1 0 -1.502234 -2.631871 0.153724 12 1 0 -3.764736 -1.782752 -0.409919 13 6 0 -0.632293 -0.658680 0.334953 14 6 0 0.739021 -1.127915 0.641054 15 1 0 1.005758 -0.937462 1.701050 16 6 0 0.283859 1.662441 0.478687 17 1 0 0.063976 2.711679 0.195308 18 1 0 0.655975 1.640989 1.520807 19 1 0 0.868169 -2.217525 0.513572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460954 0.000000 3 O 1.690525 2.581609 0.000000 4 C 5.159665 6.456227 4.649720 0.000000 5 C 4.363902 5.590346 3.518032 1.397611 0.000000 6 C 3.071721 4.225780 2.394217 2.421965 1.398877 7 C 3.879644 5.041383 4.202943 2.424736 2.804005 8 C 4.961738 6.225207 4.924144 1.399128 2.423031 9 H 6.190035 7.505032 5.568234 1.088657 2.157971 10 H 4.984813 6.147523 3.817920 2.158259 1.089420 11 H 4.216828 5.238602 4.898215 3.409630 3.892216 12 H 5.897668 7.151669 5.974716 2.159591 3.409174 13 C 2.718857 3.857681 2.891525 2.802636 2.432546 14 C 1.844103 2.623936 2.727547 4.283439 3.776715 15 H 2.454080 2.712262 3.107547 4.808805 4.198578 16 C 2.714021 3.559839 1.431547 3.813036 2.536476 17 H 3.583454 4.389952 1.993381 4.082652 2.694333 18 H 3.042381 3.483643 2.081428 4.462175 3.250573 19 H 2.428210 3.010471 3.681273 4.842138 4.596278 6 7 8 9 10 6 C 0.000000 7 C 2.432226 0.000000 8 C 2.798556 1.396710 0.000000 9 H 3.408110 3.410001 2.159940 0.000000 10 H 2.161423 3.893399 3.409437 2.483852 0.000000 11 H 3.420631 1.088222 2.156843 4.306513 4.981604 12 H 3.887956 2.156570 1.089404 2.486266 4.307231 13 C 1.410280 1.402635 2.423741 3.891276 3.421219 14 C 2.488564 2.517208 3.791949 5.372000 4.648443 15 H 2.894113 3.190738 4.403346 5.878798 4.980545 16 C 1.503116 3.793042 4.300504 4.691484 2.758313 17 H 2.194810 4.614911 4.864185 4.773540 2.462938 18 H 2.180108 4.211401 4.844513 5.353794 3.473471 19 H 3.432228 2.664703 4.054090 5.911928 5.553001 11 12 13 14 15 11 H 0.000000 12 H 2.481454 0.000000 13 C 2.164053 3.410362 0.000000 14 C 2.742736 4.670887 1.481344 0.000000 15 H 3.399304 5.284725 2.151082 1.109510 0.000000 16 C 4.662279 5.389814 2.499519 2.831893 2.962230 17 H 5.568507 5.935086 3.444359 3.923882 4.058379 18 H 4.978365 5.915437 2.890392 2.906491 2.608304 19 H 2.433102 4.744015 2.171011 1.104618 1.751455 16 17 18 19 16 C 0.000000 17 H 1.108851 0.000000 18 H 1.106773 1.803825 0.000000 19 H 3.923872 5.004505 3.993455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3704773 0.6999621 0.5750731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1013879111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778592891174E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000904215 0.000001213 0.000196365 2 8 -0.000242292 0.000480704 0.001017964 3 8 -0.000131126 -0.000254147 -0.000634076 4 6 -0.000161430 0.000104892 0.000469722 5 6 -0.000045968 0.000020681 0.000292610 6 6 -0.000014123 -0.000047837 -0.000115772 7 6 -0.000142344 0.000023585 -0.000214084 8 6 -0.000164557 0.000092885 0.000208595 9 1 -0.000002198 0.000008347 0.000072518 10 1 0.000000915 -0.000001488 0.000040887 11 1 -0.000016215 0.000006276 -0.000035611 12 1 -0.000016270 0.000013255 0.000028718 13 6 -0.000022498 -0.000059817 -0.000328734 14 6 -0.000008848 -0.000236763 -0.000496883 15 1 -0.000015453 -0.000059998 -0.000060510 16 6 0.000065920 -0.000088976 -0.000306044 17 1 0.000005348 -0.000007884 -0.000025628 18 1 0.000018190 -0.000005364 -0.000034123 19 1 -0.000011267 0.000010434 -0.000075914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017964 RMS 0.000255479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020097551 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.02735 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.942762 -0.270886 -0.468991 2 8 0 3.209303 -0.339564 0.256448 3 8 0 1.343212 1.308180 -0.426797 4 6 0 -3.193903 0.298620 -0.287398 5 6 0 -2.153517 1.200778 -0.049074 6 6 0 -0.874235 0.727603 0.261867 7 6 0 -1.682648 -1.559625 0.089588 8 6 0 -2.957682 -1.078618 -0.216301 9 1 0 -4.188259 0.668286 -0.531844 10 1 0 -2.339074 2.272457 -0.111612 11 1 0 -1.505571 -2.631975 0.143890 12 1 0 -3.770826 -1.779329 -0.402268 13 6 0 -0.632678 -0.660207 0.327110 14 6 0 0.738268 -1.133451 0.629027 15 1 0 1.003027 -0.953453 1.691567 16 6 0 0.285503 1.660489 0.471401 17 1 0 0.065388 2.709605 0.187834 18 1 0 0.661490 1.639708 1.512113 19 1 0 0.865357 -2.222199 0.491690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461200 0.000000 3 O 1.689583 2.581507 0.000000 4 C 5.171329 6.457871 4.650168 0.000000 5 C 4.372829 5.588008 3.518711 1.397530 0.000000 6 C 3.076785 4.220682 2.393408 2.422103 1.398979 7 C 3.887989 5.044559 4.200808 2.424682 2.803706 8 C 4.972991 6.229076 4.923292 1.399156 2.422868 9 H 6.202856 7.507403 5.569352 1.088646 2.157960 10 H 4.993039 6.143501 3.819477 2.158163 1.089421 11 H 4.223904 5.243840 4.895515 3.409525 3.891923 12 H 5.909733 7.157446 5.973835 2.159608 3.409028 13 C 2.723645 3.855986 2.889129 2.803006 2.432638 14 C 1.844037 2.622039 2.728056 4.283998 3.777680 15 H 2.452960 2.702606 3.117399 4.806060 4.199323 16 C 2.713127 3.548947 1.431653 3.812706 2.535951 17 H 3.583194 4.380222 1.993639 4.081871 2.693738 18 H 3.035919 3.462017 2.081833 4.461033 3.248728 19 H 2.427207 3.015582 3.679068 4.841394 4.595954 6 7 8 9 10 6 C 0.000000 7 C 2.432000 0.000000 8 C 2.798541 1.396655 0.000000 9 H 3.408263 3.409963 2.159991 0.000000 10 H 2.161438 3.893099 3.409301 2.483836 0.000000 11 H 3.420419 1.088228 2.156683 4.306408 4.981311 12 H 3.887933 2.156543 1.089396 2.486334 4.307129 13 C 1.410185 1.402785 2.424047 3.891638 3.421225 14 C 2.489678 2.516635 3.791785 5.372574 4.649601 15 H 2.897258 3.185378 4.398049 5.875631 4.982729 16 C 1.503054 3.793222 4.300452 4.691003 2.757319 17 H 2.194699 4.614282 4.863425 4.772675 2.462154 18 H 2.180252 4.213584 4.845112 5.351774 3.469905 19 H 3.432248 2.663272 4.052734 5.911138 5.552862 11 12 13 14 15 11 H 0.000000 12 H 2.481265 0.000000 13 C 2.164112 3.410630 0.000000 14 C 2.741486 4.670402 1.481421 0.000000 15 H 3.392020 5.277868 2.150179 1.109724 0.000000 16 C 4.662666 5.389754 2.499901 2.834775 2.972598 17 H 5.567972 5.934246 3.444172 3.926385 4.069198 18 H 4.981511 5.916087 2.892873 2.911382 2.621704 19 H 2.431086 4.742308 2.170487 1.104710 1.751678 16 17 18 19 16 C 0.000000 17 H 1.108830 0.000000 18 H 1.106744 1.803811 0.000000 19 H 3.925800 5.005493 3.999643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3760781 0.6988711 0.5742497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0885033356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000156 -0.000157 -0.000220 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779889072763E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000838707 -0.000002830 0.000199494 2 8 -0.000258473 0.000459604 0.000943646 3 8 -0.000120674 -0.000245202 -0.000596411 4 6 -0.000143174 0.000096504 0.000441221 5 6 -0.000036061 0.000018199 0.000280145 6 6 -0.000011298 -0.000044210 -0.000105485 7 6 -0.000131417 0.000023470 -0.000203417 8 6 -0.000146113 0.000087852 0.000190458 9 1 -0.000000164 0.000007109 0.000068181 10 1 0.000001743 -0.000002084 0.000039198 11 1 -0.000015294 0.000006613 -0.000033896 12 1 -0.000014447 0.000012391 0.000025921 13 6 -0.000019046 -0.000054811 -0.000305269 14 6 -0.000005683 -0.000223546 -0.000464418 15 1 -0.000014851 -0.000056768 -0.000059129 16 6 0.000064361 -0.000082627 -0.000291347 17 1 0.000005190 -0.000007526 -0.000024897 18 1 0.000017286 -0.000004394 -0.000032842 19 1 -0.000010592 0.000012258 -0.000071154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943646 RMS 0.000239358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021615283 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.29657 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.949854 -0.270920 -0.467852 2 8 0 3.206558 -0.330864 0.275739 3 8 0 1.340749 1.303799 -0.438283 4 6 0 -3.197592 0.301232 -0.276164 5 6 0 -2.154794 1.201565 -0.041990 6 6 0 -0.873854 0.726358 0.259339 7 6 0 -1.685329 -1.559353 0.084532 8 6 0 -2.961882 -1.076444 -0.211615 9 1 0 -4.193314 0.672522 -0.512399 10 1 0 -2.339731 2.273609 -0.099960 11 1 0 -1.508856 -2.632045 0.133941 12 1 0 -3.776705 -1.775909 -0.394856 13 6 0 -0.633019 -0.661721 0.319319 14 6 0 0.737540 -1.139021 0.616999 15 1 0 1.000311 -0.969606 1.681992 16 6 0 0.287207 1.658578 0.464008 17 1 0 0.066838 2.707523 0.180091 18 1 0 0.667082 1.638641 1.503297 19 1 0 0.862553 -2.226791 0.469673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461446 0.000000 3 O 1.688675 2.581316 0.000000 4 C 5.182692 6.458891 4.650587 0.000000 5 C 4.381518 5.585103 3.519420 1.397450 0.000000 6 C 3.081671 4.215181 2.392610 2.422241 1.399081 7 C 3.896119 5.047405 4.198586 2.424627 2.803404 8 C 4.983942 6.232419 4.922354 1.399184 2.422703 9 H 6.215351 7.509065 5.570445 1.088636 2.157948 10 H 5.001051 6.138872 3.821116 2.158065 1.089422 11 H 4.230809 5.248873 4.892705 3.409418 3.891627 12 H 5.921469 7.162668 5.972841 2.159624 3.408880 13 C 2.728296 3.854051 2.886692 2.803375 2.432731 14 C 1.843965 2.620234 2.728526 4.284545 3.778651 15 H 2.451862 2.693151 3.127273 4.803311 4.200094 16 C 2.712143 3.537786 1.431764 3.812357 2.535402 17 H 3.582834 4.370215 1.993909 4.081042 2.693116 18 H 3.029415 3.440172 2.082229 4.459915 3.246833 19 H 2.426234 3.021011 3.676700 4.840655 4.595629 6 7 8 9 10 6 C 0.000000 7 C 2.431773 0.000000 8 C 2.798526 1.396600 0.000000 9 H 3.408415 3.409925 2.160041 0.000000 10 H 2.161453 3.892798 3.409163 2.483819 0.000000 11 H 3.420208 1.088234 2.156523 4.306302 4.981015 12 H 3.887911 2.156516 1.089388 2.486402 4.307024 13 C 1.410093 1.402934 2.424353 3.892000 3.421232 14 C 2.490813 2.516047 3.791601 5.373132 4.650771 15 H 2.900471 3.179991 4.392737 5.872451 4.984945 16 C 1.502993 3.793413 4.300394 4.690496 2.756289 17 H 2.194584 4.613616 4.862610 4.771758 2.461358 18 H 2.180407 4.215910 4.845821 5.349754 3.466199 19 H 3.432264 2.661862 4.051389 5.910353 5.552720 11 12 13 14 15 11 H 0.000000 12 H 2.481075 0.000000 13 C 2.164170 3.410898 0.000000 14 C 2.740212 4.669891 1.481505 0.000000 15 H 3.384684 5.270987 2.149287 1.109937 0.000000 16 C 4.663072 5.389687 2.500308 2.837739 2.983178 17 H 5.567399 5.933342 3.443979 3.928947 4.080239 18 H 4.984837 5.916872 2.895467 2.916487 2.635513 19 H 2.429100 4.740614 2.169973 1.104797 1.751915 16 17 18 19 16 C 0.000000 17 H 1.108808 0.000000 18 H 1.106717 1.803794 0.000000 19 H 3.927740 5.006443 4.006014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3813991 0.6978483 0.5734911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0784627112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781101360123E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.54D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000776088 -0.000004659 0.000201555 2 8 -0.000271065 0.000435716 0.000869727 3 8 -0.000108400 -0.000233959 -0.000555834 4 6 -0.000126399 0.000088130 0.000412822 5 6 -0.000026973 0.000015366 0.000265327 6 6 -0.000009058 -0.000040818 -0.000097191 7 6 -0.000121634 0.000023226 -0.000191416 8 6 -0.000129448 0.000082445 0.000174930 9 1 0.000001744 0.000005893 0.000063886 10 1 0.000002500 -0.000002648 0.000037164 11 1 -0.000014467 0.000006877 -0.000031944 12 1 -0.000012749 0.000011551 0.000023604 13 6 -0.000016049 -0.000050240 -0.000283055 14 6 -0.000002734 -0.000210542 -0.000433402 15 1 -0.000014320 -0.000053623 -0.000058015 16 6 0.000061793 -0.000076307 -0.000276166 17 1 0.000004949 -0.000007159 -0.000024099 18 1 0.000016155 -0.000003476 -0.000031348 19 1 -0.000009934 0.000014227 -0.000066546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869727 RMS 0.000223321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023388170 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.56579 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.956825 -0.270970 -0.466637 2 8 0 3.203390 -0.322037 0.294950 3 8 0 1.338373 1.299352 -0.449745 4 6 0 -3.201102 0.303814 -0.264900 5 6 0 -2.155931 1.202327 -0.034827 6 6 0 -0.873391 0.725109 0.256833 7 6 0 -1.687946 -1.559067 0.079451 8 6 0 -2.965941 -1.074276 -0.206985 9 1 0 -4.198130 0.676710 -0.492909 10 1 0 -2.340227 2.274723 -0.088171 11 1 0 -1.512111 -2.632086 0.123929 12 1 0 -3.782409 -1.772498 -0.387585 13 6 0 -0.633318 -0.663228 0.311561 14 6 0 0.736833 -1.144628 0.604931 15 1 0 0.997603 -0.985960 1.672290 16 6 0 0.288958 1.656711 0.456506 17 1 0 0.068310 2.705434 0.172069 18 1 0 0.672688 1.637797 1.494373 19 1 0 0.859757 -2.231299 0.447455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461694 0.000000 3 O 1.687803 2.581039 0.000000 4 C 5.193773 6.459306 4.651031 0.000000 5 C 4.389969 5.581645 3.520189 1.397369 0.000000 6 C 3.086374 4.209289 2.391842 2.422381 1.399183 7 C 3.904070 5.049936 4.196334 2.424571 2.803099 8 C 4.994631 6.235258 4.921398 1.399210 2.422535 9 H 6.227540 7.510041 5.571571 1.088625 2.157936 10 H 5.008836 6.133648 3.822849 2.157967 1.089424 11 H 4.237588 5.253715 4.889843 3.409309 3.891328 12 H 5.932928 7.167362 5.971811 2.159639 3.408731 13 C 2.732819 3.851885 2.884245 2.803745 2.432823 14 C 1.843887 2.618520 2.728962 4.285081 3.779626 15 H 2.450781 2.683907 3.137165 4.800557 4.200908 16 C 2.711074 3.526394 1.431875 3.811991 2.534829 17 H 3.582375 4.359978 1.994186 4.080168 2.692468 18 H 3.022905 3.418189 2.082612 4.458789 3.244869 19 H 2.425287 3.026740 3.674172 4.839920 4.595298 6 7 8 9 10 6 C 0.000000 7 C 2.431548 0.000000 8 C 2.798514 1.396545 0.000000 9 H 3.408569 3.409885 2.160092 0.000000 10 H 2.161467 3.892494 3.409022 2.483800 0.000000 11 H 3.419998 1.088240 2.156362 4.306196 4.980717 12 H 3.887891 2.156489 1.089380 2.486471 4.306917 13 C 1.410003 1.403084 2.424661 3.892362 3.421239 14 C 2.491970 2.515441 3.791397 5.373675 4.651951 15 H 2.903773 3.174550 4.387386 5.869259 4.987222 16 C 1.502933 3.793619 4.300335 4.689963 2.755218 17 H 2.194464 4.612914 4.861745 4.770788 2.460546 18 H 2.180566 4.218357 4.846605 5.347695 3.462337 19 H 3.432272 2.660473 4.050056 5.909570 5.552569 11 12 13 14 15 11 H 0.000000 12 H 2.480885 0.000000 13 C 2.164229 3.411166 0.000000 14 C 2.738912 4.669352 1.481596 0.000000 15 H 3.377250 5.264052 2.148405 1.110150 0.000000 16 C 4.663500 5.389619 2.500743 2.840796 2.993996 17 H 5.566791 5.932378 3.443780 3.931574 4.091532 18 H 4.988323 5.917750 2.898174 2.921834 2.649778 19 H 2.427149 4.738933 2.169468 1.104881 1.752168 16 17 18 19 16 C 0.000000 17 H 1.108788 0.000000 18 H 1.106695 1.803776 0.000000 19 H 3.929696 5.007350 4.012597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3864406 0.6968881 0.5727912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0708548274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782229905877E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000716041 -0.000004796 0.000202618 2 8 -0.000280253 0.000409354 0.000796331 3 8 -0.000095005 -0.000220822 -0.000513342 4 6 -0.000110935 0.000079847 0.000384448 5 6 -0.000018730 0.000012314 0.000248652 6 6 -0.000007398 -0.000037576 -0.000090359 7 6 -0.000112767 0.000022875 -0.000178352 8 6 -0.000114205 0.000076706 0.000161429 9 1 0.000003538 0.000004704 0.000059610 10 1 0.000003180 -0.000003166 0.000034859 11 1 -0.000013704 0.000007072 -0.000029812 12 1 -0.000011146 0.000010727 0.000021658 13 6 -0.000013434 -0.000045996 -0.000261785 14 6 0.000000046 -0.000197634 -0.000403471 15 1 -0.000013846 -0.000050522 -0.000057146 16 6 0.000058401 -0.000070030 -0.000260433 17 1 0.000004645 -0.000006786 -0.000023208 18 1 0.000014861 -0.000002623 -0.000029673 19 1 -0.000009290 0.000016353 -0.000062026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796331 RMS 0.000207374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025479624 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.83502 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.963684 -0.271020 -0.465347 2 8 0 3.199806 -0.313117 0.314079 3 8 0 1.336115 1.294866 -0.461138 4 6 0 -3.204443 0.306360 -0.253603 5 6 0 -2.156932 1.203056 -0.027620 6 6 0 -0.872847 0.723853 0.254314 7 6 0 -1.690514 -1.558770 0.074368 8 6 0 -2.969878 -1.072122 -0.202370 9 1 0 -4.202717 0.680841 -0.473368 10 1 0 -2.340558 2.275790 -0.076310 11 1 0 -1.515352 -2.632100 0.113903 12 1 0 -3.787966 -1.769101 -0.380369 13 6 0 -0.633580 -0.664729 0.303814 14 6 0 0.736146 -1.150279 0.592791 15 1 0 0.994895 -1.002549 1.662430 16 6 0 0.290741 1.654890 0.448895 17 1 0 0.069786 2.703339 0.163760 18 1 0 0.678257 1.637180 1.485356 19 1 0 0.856968 -2.235720 0.424973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461942 0.000000 3 O 1.686968 2.580681 0.000000 4 C 5.204589 6.459135 4.651547 0.000000 5 C 4.398179 5.577650 3.521043 1.397287 0.000000 6 C 3.090888 4.203020 2.391117 2.422524 1.399285 7 C 3.911873 5.052163 4.194102 2.424512 2.802790 8 C 5.005092 6.237613 4.920484 1.399235 2.422365 9 H 6.239439 7.510351 5.572776 1.088614 2.157924 10 H 5.016382 6.127844 3.824687 2.157866 1.089425 11 H 4.244280 5.258371 4.886982 3.409199 3.891024 12 H 5.944152 7.171549 5.970814 2.159654 3.408580 13 C 2.737224 3.849492 2.881816 2.804116 2.432913 14 C 1.843801 2.616896 2.729371 4.285607 3.780608 15 H 2.449718 2.674884 3.147076 4.797798 4.201782 16 C 2.709927 3.514810 1.431986 3.811608 2.534231 17 H 3.581820 4.349555 1.994463 4.079250 2.691793 18 H 3.016420 3.396139 2.082977 4.457625 3.242816 19 H 2.424362 3.032754 3.671486 4.839183 4.594955 6 7 8 9 10 6 C 0.000000 7 C 2.431322 0.000000 8 C 2.798504 1.396489 0.000000 9 H 3.408725 3.409844 2.160141 0.000000 10 H 2.161480 3.892186 3.408878 2.483778 0.000000 11 H 3.419787 1.088247 2.156201 4.306088 4.980414 12 H 3.887874 2.156462 1.089372 2.486540 4.306807 13 C 1.409914 1.403234 2.424969 3.892724 3.421245 14 C 2.493150 2.514817 3.791174 5.374203 4.653144 15 H 2.907182 3.169028 4.381979 5.866054 4.989585 16 C 1.502874 3.793845 4.300277 4.689404 2.754104 17 H 2.194339 4.612182 4.860835 4.769771 2.459713 18 H 2.180722 4.220907 4.847434 5.345567 3.458303 19 H 3.432266 2.659106 4.048736 5.908785 5.552402 11 12 13 14 15 11 H 0.000000 12 H 2.480695 0.000000 13 C 2.164286 3.411436 0.000000 14 C 2.737585 4.668787 1.481694 0.000000 15 H 3.369675 5.257032 2.147531 1.110361 0.000000 16 C 4.663955 5.389550 2.501210 2.843953 3.005076 17 H 5.566153 5.931362 3.443577 3.934270 4.103101 18 H 4.991948 5.918684 2.900989 2.927448 2.664542 19 H 2.425238 4.737269 2.168969 1.104963 1.752437 16 17 18 19 16 C 0.000000 17 H 1.108768 0.000000 18 H 1.106676 1.803759 0.000000 19 H 3.931671 5.008212 4.019416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912012 0.6959863 0.5721445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0653170836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783274880529E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000658246 -0.000003737 0.000202680 2 8 -0.000286144 0.000380898 0.000723637 3 8 -0.000081112 -0.000206186 -0.000469775 4 6 -0.000096649 0.000071691 0.000356041 5 6 -0.000011312 0.000009167 0.000230619 6 6 -0.000006319 -0.000034397 -0.000084553 7 6 -0.000104561 0.000022447 -0.000164495 8 6 -0.000100142 0.000070722 0.000149438 9 1 0.000005227 0.000003549 0.000055331 10 1 0.000003775 -0.000003633 0.000032347 11 1 -0.000012984 0.000007202 -0.000027544 12 1 -0.000009615 0.000009910 0.000019990 13 6 -0.000011149 -0.000042037 -0.000241193 14 6 0.000002684 -0.000184720 -0.000374298 15 1 -0.000013421 -0.000047438 -0.000056498 16 6 0.000054378 -0.000063825 -0.000244133 17 1 0.000004292 -0.000006409 -0.000022209 18 1 0.000013462 -0.000001842 -0.000027849 19 1 -0.000008656 0.000018639 -0.000057536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723637 RMS 0.000191540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.027968626 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.10425 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.970440 -0.271058 -0.463980 2 8 0 3.195811 -0.304134 0.333123 3 8 0 1.334001 1.290365 -0.472429 4 6 0 -3.207625 0.308862 -0.242272 5 6 0 -2.157796 1.203746 -0.020404 6 6 0 -0.872222 0.722587 0.251756 7 6 0 -1.693042 -1.558466 0.069309 8 6 0 -2.973707 -1.069987 -0.197731 9 1 0 -4.207084 0.684906 -0.453772 10 1 0 -2.340722 2.276804 -0.064431 11 1 0 -1.518592 -2.632089 0.103907 12 1 0 -3.793400 -1.765726 -0.373132 13 6 0 -0.633808 -0.666226 0.296065 14 6 0 0.735478 -1.155976 0.580548 15 1 0 0.992182 -1.019406 1.652378 16 6 0 0.292545 1.653121 0.441174 17 1 0 0.071252 2.701242 0.155163 18 1 0 0.683743 1.636795 1.476259 19 1 0 0.854185 -2.240045 0.402167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462191 0.000000 3 O 1.686170 2.580248 0.000000 4 C 5.215153 6.458393 4.652171 0.000000 5 C 4.406148 5.573132 3.522000 1.397206 0.000000 6 C 3.095212 4.196389 2.390447 2.422672 1.399388 7 C 3.919556 5.054091 4.191934 2.424451 2.802474 8 C 5.015353 6.239495 4.919662 1.399259 2.422193 9 H 6.251062 7.510011 5.574096 1.088604 2.157911 10 H 5.023680 6.121478 3.826632 2.157763 1.089428 11 H 4.250919 5.262843 4.884168 3.409086 3.890715 12 H 5.955177 7.175244 5.969908 2.159670 3.408428 13 C 2.741520 3.846878 2.879428 2.804486 2.433000 14 C 1.843705 2.615358 2.729757 4.286122 3.781596 15 H 2.448670 2.666089 3.157006 4.795036 4.202733 16 C 2.708708 3.503067 1.432094 3.811210 2.533607 17 H 3.581176 4.338989 1.994738 4.078293 2.691092 18 H 3.009987 3.374086 2.083323 4.456400 3.240660 19 H 2.423457 3.039035 3.668643 4.838443 4.594594 6 7 8 9 10 6 C 0.000000 7 C 2.431098 0.000000 8 C 2.798499 1.396433 0.000000 9 H 3.408884 3.409801 2.160191 0.000000 10 H 2.161494 3.891872 3.408731 2.483753 0.000000 11 H 3.419577 1.088253 2.156040 4.305978 4.980107 12 H 3.887862 2.156436 1.089365 2.486611 4.306695 13 C 1.409825 1.403384 2.425280 3.893086 3.421248 14 C 2.494354 2.514174 3.790932 5.374717 4.654351 15 H 2.910719 3.163403 4.376498 5.862841 4.992062 16 C 1.502816 3.794092 4.300223 4.688819 2.752946 17 H 2.194208 4.611422 4.859884 4.768707 2.458859 18 H 2.180874 4.223542 4.848283 5.343341 3.454088 19 H 3.432244 2.657764 4.047427 5.907995 5.552213 11 12 13 14 15 11 H 0.000000 12 H 2.480504 0.000000 13 C 2.164344 3.411707 0.000000 14 C 2.736225 4.668194 1.481799 0.000000 15 H 3.361919 5.249903 2.146663 1.110571 0.000000 16 C 4.664439 5.389486 2.501711 2.847217 3.016440 17 H 5.565487 5.930298 3.443371 3.937039 4.114970 18 H 4.995698 5.919646 2.903912 2.933350 2.679842 19 H 2.423371 4.735621 2.168475 1.105042 1.752721 16 17 18 19 16 C 0.000000 17 H 1.108751 0.000000 18 H 1.106663 1.803742 0.000000 19 H 3.933663 5.009023 4.026489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3956777 0.6951391 0.5715466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615346118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784236562611E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.30D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000602522 -0.000001857 0.000201835 2 8 -0.000288919 0.000350769 0.000651759 3 8 -0.000067223 -0.000190491 -0.000425891 4 6 -0.000083412 0.000063777 0.000327598 5 6 -0.000004741 0.000006008 0.000211633 6 6 -0.000005775 -0.000031269 -0.000079376 7 6 -0.000096909 0.000021948 -0.000150115 8 6 -0.000086999 0.000064528 0.000138490 9 1 0.000006803 0.000002435 0.000051059 10 1 0.000004279 -0.000004041 0.000029682 11 1 -0.000012290 0.000007270 -0.000025176 12 1 -0.000008143 0.000009098 0.000018523 13 6 -0.000009151 -0.000038256 -0.000221111 14 6 0.000005238 -0.000171794 -0.000345587 15 1 -0.000013031 -0.000044325 -0.000056045 16 6 0.000049863 -0.000057709 -0.000227244 17 1 0.000003910 -0.000006032 -0.000021097 18 1 0.000012016 -0.000001141 -0.000025907 19 1 -0.000008040 0.000021083 -0.000053031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651759 RMS 0.000175857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.030959454 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.37347 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.977100 -0.271071 -0.462536 2 8 0 3.191410 -0.295122 0.352082 3 8 0 1.332053 1.285873 -0.483587 4 6 0 -3.210653 0.311316 -0.230907 5 6 0 -2.158527 1.204395 -0.013205 6 6 0 -0.871521 0.721311 0.249136 7 6 0 -1.695539 -1.558157 0.064295 8 6 0 -2.977441 -1.067875 -0.193035 9 1 0 -4.211237 0.688900 -0.434125 10 1 0 -2.340718 2.277760 -0.052585 11 1 0 -1.521843 -2.632056 0.093983 12 1 0 -3.798728 -1.762379 -0.365810 13 6 0 -0.634003 -0.667721 0.288301 14 6 0 0.734826 -1.161720 0.568173 15 1 0 0.989460 -1.036560 1.642105 16 6 0 0.294359 1.651407 0.433345 17 1 0 0.072695 2.699144 0.146278 18 1 0 0.689110 1.636644 1.467096 19 1 0 0.851407 -2.244266 0.378985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462439 0.000000 3 O 1.685409 2.579747 0.000000 4 C 5.225477 6.457093 4.652933 0.000000 5 C 4.413877 5.568106 3.523073 1.397123 0.000000 6 C 3.099346 4.189408 2.389843 2.422824 1.399492 7 C 3.927139 5.055724 4.189868 2.424386 2.802152 8 C 5.025436 6.240914 4.918972 1.399282 2.422017 9 H 6.262418 7.509035 5.575561 1.088593 2.157899 10 H 5.030722 6.114566 3.828688 2.157658 1.089430 11 H 4.257531 5.267127 4.881442 3.408970 3.890400 12 H 5.966033 7.178456 5.969139 2.159685 3.408274 13 C 2.745715 3.844045 2.877102 2.804856 2.433083 14 C 1.843600 2.613903 2.730126 4.286627 3.782590 15 H 2.447636 2.657531 3.166959 4.792275 4.203778 16 C 2.707424 3.491201 1.432197 3.810798 2.532958 17 H 3.580446 4.328321 1.995006 4.077299 2.690364 18 H 3.003627 3.352086 2.083646 4.455094 3.238389 19 H 2.422569 3.045570 3.665642 4.837696 4.594211 6 7 8 9 10 6 C 0.000000 7 C 2.430874 0.000000 8 C 2.798500 1.396376 0.000000 9 H 3.409047 3.409755 2.160241 0.000000 10 H 2.161507 3.891553 3.408580 2.483725 0.000000 11 H 3.419366 1.088261 2.155877 4.305867 4.979793 12 H 3.887855 2.156409 1.089357 2.486685 4.306579 13 C 1.409737 1.403536 2.425594 3.893446 3.421248 14 C 2.495584 2.513510 3.790669 5.375215 4.655571 15 H 2.914399 3.157653 4.370929 5.859624 4.994676 16 C 1.502760 3.794363 4.300177 4.688211 2.751741 17 H 2.194071 4.610638 4.858898 4.767601 2.457982 18 H 2.181016 4.226246 4.849129 5.340998 3.449684 19 H 3.432199 2.656447 4.046131 5.907197 5.551994 11 12 13 14 15 11 H 0.000000 12 H 2.480313 0.000000 13 C 2.164401 3.411982 0.000000 14 C 2.734831 4.667572 1.481910 0.000000 15 H 3.353943 5.242641 2.145801 1.110781 0.000000 16 C 4.664956 5.389428 2.502248 2.850592 3.028107 17 H 5.564798 5.929193 3.443163 3.939883 4.127158 18 H 4.999555 5.920607 2.906937 2.939556 2.695710 19 H 2.421554 4.733993 2.167986 1.105119 1.753022 16 17 18 19 16 C 0.000000 17 H 1.108736 0.000000 18 H 1.106656 1.803728 0.000000 19 H 3.935673 5.009775 4.033830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3998655 0.6943435 0.5709936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592378305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785115399764E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000548706 0.000000393 0.000200040 2 8 -0.000288703 0.000319424 0.000580902 3 8 -0.000053777 -0.000174051 -0.000382264 4 6 -0.000071155 0.000056126 0.000299148 5 6 0.000001003 0.000002926 0.000192064 6 6 -0.000005726 -0.000028135 -0.000074504 7 6 -0.000089642 0.000021402 -0.000135428 8 6 -0.000074633 0.000058219 0.000128202 9 1 0.000008276 0.000001368 0.000046787 10 1 0.000004693 -0.000004388 0.000026939 11 1 -0.000011607 0.000007286 -0.000022757 12 1 -0.000006707 0.000008296 0.000017176 13 6 -0.000007396 -0.000034656 -0.000201363 14 6 0.000007682 -0.000158815 -0.000317114 15 1 -0.000012673 -0.000041164 -0.000055776 16 6 0.000045027 -0.000051732 -0.000209845 17 1 0.000003514 -0.000005661 -0.000019863 18 1 0.000010554 -0.000000529 -0.000023887 19 1 -0.000007437 0.000023690 -0.000048457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580902 RMS 0.000160373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034592381 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.64270 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.983670 -0.271049 -0.461017 2 8 0 3.186604 -0.286109 0.370954 3 8 0 1.330285 1.281410 -0.494592 4 6 0 -3.213532 0.313716 -0.219511 5 6 0 -2.159126 1.204997 -0.006049 6 6 0 -0.870745 0.720024 0.246435 7 6 0 -1.698010 -1.557846 0.059346 8 6 0 -2.981086 -1.065793 -0.188254 9 1 0 -4.215182 0.692816 -0.414428 10 1 0 -2.340548 2.278656 -0.040816 11 1 0 -1.525109 -2.632005 0.084168 12 1 0 -3.803961 -1.759067 -0.358347 13 6 0 -0.634169 -0.669212 0.280513 14 6 0 0.734191 -1.167511 0.555642 15 1 0 0.986730 -1.054035 1.631581 16 6 0 0.296173 1.649751 0.425411 17 1 0 0.074102 2.697049 0.137108 18 1 0 0.694328 1.636730 1.457878 19 1 0 0.848635 -2.248369 0.355380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462687 0.000000 3 O 1.684686 2.579187 0.000000 4 C 5.235569 6.455245 4.653856 0.000000 5 C 4.421364 5.562585 3.524272 1.397041 0.000000 6 C 3.103288 4.182092 2.389311 2.422982 1.399597 7 C 3.934640 5.057062 4.187934 2.424317 2.801822 8 C 5.035357 6.241877 4.918447 1.399304 2.421840 9 H 6.273514 7.507434 5.577192 1.088583 2.157886 10 H 5.037502 6.107126 3.830852 2.157551 1.089434 11 H 4.264138 5.271216 4.878837 3.408850 3.890077 12 H 5.976739 7.181190 5.968546 2.159701 3.408119 13 C 2.749814 3.840996 2.874855 2.805225 2.433161 14 C 1.843485 2.612529 2.730482 4.287122 3.783592 15 H 2.446615 2.649215 3.176940 4.789518 4.204933 16 C 2.706080 3.479240 1.432295 3.810373 2.532282 17 H 3.579638 4.317590 1.995263 4.076272 2.689613 18 H 2.997362 3.330188 2.083946 4.453692 3.235997 19 H 2.421694 3.052344 3.662482 4.836939 4.593799 6 7 8 9 10 6 C 0.000000 7 C 2.430651 0.000000 8 C 2.798506 1.396319 0.000000 9 H 3.409214 3.409706 2.160290 0.000000 10 H 2.161520 3.891226 3.408426 2.483693 0.000000 11 H 3.419155 1.088268 2.155714 4.305754 4.979473 12 H 3.887854 2.156383 1.089350 2.486760 4.306461 13 C 1.409647 1.403690 2.425910 3.893805 3.421244 14 C 2.496841 2.512822 3.790385 5.375700 4.656806 15 H 2.918240 3.151758 4.365261 5.856409 4.997451 16 C 1.502705 3.794661 4.300139 4.687577 2.750488 17 H 2.193927 4.609833 4.857882 4.766456 2.457080 18 H 2.181146 4.229006 4.849954 5.338520 3.445087 19 H 3.432126 2.655157 4.044847 5.906388 5.551740 11 12 13 14 15 11 H 0.000000 12 H 2.480122 0.000000 13 C 2.164459 3.412259 0.000000 14 C 2.733399 4.666920 1.482028 0.000000 15 H 3.345715 5.235227 2.144944 1.110989 0.000000 16 C 4.665506 5.389380 2.502823 2.854082 3.040094 17 H 5.564089 5.928053 3.442953 3.942804 4.139682 18 H 5.003507 5.921547 2.910062 2.946080 2.712174 19 H 2.419792 4.732385 2.167498 1.105195 1.753338 16 17 18 19 16 C 0.000000 17 H 1.108723 0.000000 18 H 1.106655 1.803715 0.000000 19 H 3.937697 5.010459 4.041449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4037592 0.6935973 0.5704824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582015614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785912047259E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000496640 0.000002706 0.000197303 2 8 -0.000285587 0.000287315 0.000511261 3 8 -0.000041122 -0.000157223 -0.000339400 4 6 -0.000059804 0.000048799 0.000270733 5 6 0.000005936 -0.000000004 0.000172267 6 6 -0.000006136 -0.000024997 -0.000069710 7 6 -0.000082662 0.000020830 -0.000120691 8 6 -0.000062930 0.000051866 0.000118274 9 1 0.000009639 0.000000356 0.000042516 10 1 0.000005014 -0.000004677 0.000024164 11 1 -0.000010925 0.000007249 -0.000020325 12 1 -0.000005304 0.000007510 0.000015901 13 6 -0.000005830 -0.000031203 -0.000181859 14 6 0.000010025 -0.000145797 -0.000288670 15 1 -0.000012339 -0.000037935 -0.000055662 16 6 0.000040008 -0.000045932 -0.000191987 17 1 0.000003115 -0.000005301 -0.000018513 18 1 0.000009112 -0.000000004 -0.000021817 19 1 -0.000006849 0.000026443 -0.000043785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511261 RMS 0.000145139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039046836 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.91192 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.990153 -0.270983 -0.459420 2 8 0 3.181399 -0.277125 0.389738 3 8 0 1.328710 1.276994 -0.505425 4 6 0 -3.216265 0.316057 -0.208086 5 6 0 -2.159595 1.205552 0.001043 6 6 0 -0.869897 0.718726 0.243640 7 6 0 -1.700460 -1.557536 0.054480 8 6 0 -2.984650 -1.063746 -0.183366 9 1 0 -4.218921 0.696647 -0.394692 10 1 0 -2.340212 2.279489 -0.029159 11 1 0 -1.528396 -2.631936 0.074496 12 1 0 -3.809108 -1.755797 -0.350699 13 6 0 -0.634306 -0.670699 0.272695 14 6 0 0.733572 -1.173347 0.542935 15 1 0 0.983989 -1.071853 1.620779 16 6 0 0.297980 1.648158 0.417374 17 1 0 0.075463 2.694960 0.127657 18 1 0 0.699374 1.637056 1.448615 19 1 0 0.845867 -2.252341 0.331311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462934 0.000000 3 O 1.683999 2.578577 0.000000 4 C 5.245433 6.452857 4.654955 0.000000 5 C 4.428610 5.556584 3.525604 1.396957 0.000000 6 C 3.107041 4.174454 2.388857 2.423147 1.399704 7 C 3.942072 5.058102 4.186158 2.424244 2.801485 8 C 5.045130 6.242385 4.918115 1.399326 2.421660 9 H 6.284353 7.505218 5.579003 1.088572 2.157873 10 H 5.044015 6.099175 3.833121 2.157440 1.089438 11 H 4.270755 5.275100 4.876381 3.408728 3.889747 12 H 5.987313 7.183446 5.968160 2.159718 3.407962 13 C 2.753824 3.837734 2.872701 2.805593 2.433233 14 C 1.843359 2.611234 2.730827 4.287606 3.784603 15 H 2.445605 2.641148 3.186951 4.786771 4.206214 16 C 2.704685 3.467216 1.432385 3.809936 2.531581 17 H 3.578758 4.306833 1.995508 4.075215 2.688837 18 H 2.991207 3.308437 2.084222 4.452182 3.233475 19 H 2.420831 3.059347 3.659162 4.836170 4.593354 6 7 8 9 10 6 C 0.000000 7 C 2.430429 0.000000 8 C 2.798520 1.396260 0.000000 9 H 3.409387 3.409654 2.160339 0.000000 10 H 2.161533 3.890891 3.408269 2.483657 0.000000 11 H 3.418943 1.088276 2.155549 4.305640 4.979145 12 H 3.887861 2.156356 1.089342 2.486838 4.306341 13 C 1.409557 1.403845 2.426230 3.894163 3.421234 14 C 2.498125 2.512111 3.790078 5.376170 4.658059 15 H 2.922256 3.145703 4.359484 5.853204 5.000410 16 C 1.502652 3.794987 4.300112 4.686920 2.749187 17 H 2.193777 4.609010 4.856839 4.765274 2.456154 18 H 2.181262 4.231812 4.850744 5.335895 3.440293 19 H 3.432022 2.653898 4.043577 5.905565 5.551443 11 12 13 14 15 11 H 0.000000 12 H 2.479931 0.000000 13 C 2.164516 3.412539 0.000000 14 C 2.731925 4.666237 1.482151 0.000000 15 H 3.337204 5.227646 2.144093 1.111197 0.000000 16 C 4.666093 5.389343 2.503435 2.857690 3.052417 17 H 5.563363 5.926884 3.442742 3.945803 4.152555 18 H 5.007540 5.922448 2.913284 2.952929 2.729255 19 H 2.418092 4.730802 2.167011 1.105271 1.753670 16 17 18 19 16 C 0.000000 17 H 1.108713 0.000000 18 H 1.106660 1.803706 0.000000 19 H 3.939731 5.011066 4.049350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4073524 0.6928987 0.5700105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582398574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000121 -0.000161 -0.000277 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786627389157E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000446272 0.000004804 0.000193676 2 8 -0.000279731 0.000254884 0.000443002 3 8 -0.000029521 -0.000140320 -0.000297704 4 6 -0.000049317 0.000041838 0.000242433 5 6 0.000010085 -0.000002739 0.000152547 6 6 -0.000006955 -0.000021837 -0.000064805 7 6 -0.000075888 0.000020247 -0.000106107 8 6 -0.000051816 0.000045547 0.000108437 9 1 0.000010888 -0.000000595 0.000038260 10 1 0.000005245 -0.000004906 0.000021396 11 1 -0.000010236 0.000007169 -0.000017911 12 1 -0.000003931 0.000006742 0.000014653 13 6 -0.000004432 -0.000027902 -0.000162542 14 6 0.000012279 -0.000132764 -0.000260132 15 1 -0.000012027 -0.000034620 -0.000055685 16 6 0.000034919 -0.000040353 -0.000173753 17 1 0.000002726 -0.000004954 -0.000017054 18 1 0.000007716 0.000000428 -0.000019728 19 1 -0.000006278 0.000029331 -0.000038983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446272 RMS 0.000130218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044590301 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.18115 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.996551 -0.270866 -0.457746 2 8 0 3.175797 -0.268195 0.408432 3 8 0 1.327338 1.272641 -0.516074 4 6 0 -3.218854 0.318337 -0.196637 5 6 0 -2.159937 1.206058 0.008053 6 6 0 -0.868981 0.717419 0.240740 7 6 0 -1.702890 -1.557227 0.049715 8 6 0 -2.988133 -1.061737 -0.178353 9 1 0 -4.222456 0.700388 -0.374925 10 1 0 -2.339714 2.280257 -0.017647 11 1 0 -1.531702 -2.631854 0.064998 12 1 0 -3.814170 -1.752577 -0.342830 13 6 0 -0.634416 -0.672181 0.264845 14 6 0 0.732968 -1.179225 0.530033 15 1 0 0.981241 -1.090030 1.609672 16 6 0 0.299772 1.646632 0.409239 17 1 0 0.076769 2.692881 0.117931 18 1 0 0.704228 1.637624 1.439316 19 1 0 0.843104 -2.256166 0.306743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463179 0.000000 3 O 1.683349 2.577923 0.000000 4 C 5.255073 6.449938 4.656243 0.000000 5 C 4.435613 5.550115 3.527070 1.396873 0.000000 6 C 3.110605 4.166507 2.388483 2.423318 1.399814 7 C 3.949443 5.058841 4.184561 2.424165 2.801138 8 C 5.054761 6.242440 4.917994 1.399347 2.421477 9 H 6.294938 7.502396 5.581004 1.088561 2.157860 10 H 5.050259 6.090732 3.835491 2.157326 1.089442 11 H 4.277394 5.278767 4.874098 3.408601 3.889408 12 H 5.997762 7.185223 5.968003 2.159735 3.407804 13 C 2.757749 3.834260 2.870652 2.805960 2.433298 14 C 1.843222 2.610015 2.731165 4.288081 3.785622 15 H 2.444607 2.633338 3.196997 4.784041 4.207636 16 C 2.703243 3.455153 1.432468 3.809486 2.530854 17 H 3.577816 4.296084 1.995737 4.074131 2.688041 18 H 2.985177 3.286871 2.084473 4.450555 3.230821 19 H 2.419979 3.066566 3.655679 4.835387 4.592871 6 7 8 9 10 6 C 0.000000 7 C 2.430208 0.000000 8 C 2.798543 1.396200 0.000000 9 H 3.409564 3.409598 2.160389 0.000000 10 H 2.161547 3.890549 3.408108 2.483616 0.000000 11 H 3.418730 1.088284 2.155383 4.305523 4.978810 12 H 3.887875 2.156330 1.089335 2.486919 4.306218 13 C 1.409465 1.404002 2.426553 3.894519 3.421219 14 C 2.499437 2.511373 3.789750 5.376627 4.659329 15 H 2.926460 3.139474 4.353591 5.850015 5.003573 16 C 1.502602 3.795342 4.300098 4.686239 2.747836 17 H 2.193621 4.608172 4.855776 4.764059 2.455204 18 H 2.181364 4.234653 4.851487 5.333113 3.435302 19 H 3.431880 2.652671 4.042321 5.904726 5.551099 11 12 13 14 15 11 H 0.000000 12 H 2.479740 0.000000 13 C 2.164574 3.412823 0.000000 14 C 2.730407 4.665521 1.482281 0.000000 15 H 3.328381 5.219885 2.143247 1.111403 0.000000 16 C 4.666717 5.389318 2.504087 2.861418 3.065087 17 H 5.562624 5.925690 3.442529 3.948877 4.165786 18 H 5.011644 5.923296 2.916599 2.960112 2.746972 19 H 2.416462 4.729245 2.166525 1.105346 1.754017 16 17 18 19 16 C 0.000000 17 H 1.108706 0.000000 18 H 1.106672 1.803699 0.000000 19 H 3.941769 5.011585 4.057537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106388 0.6922465 0.5695761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592043269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000120 -0.000162 -0.000286 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787262548788E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000397577 0.000006472 0.000189188 2 8 -0.000271279 0.000222549 0.000376314 3 8 -0.000019158 -0.000123614 -0.000257501 4 6 -0.000039656 0.000035297 0.000214353 5 6 0.000013465 -0.000005243 0.000133145 6 6 -0.000008121 -0.000018679 -0.000059647 7 6 -0.000069293 0.000019665 -0.000091867 8 6 -0.000041235 0.000039319 0.000098501 9 1 0.000012020 -0.000001481 0.000034032 10 1 0.000005389 -0.000005079 0.000018672 11 1 -0.000009538 0.000007049 -0.000015551 12 1 -0.000002584 0.000006000 0.000013395 13 6 -0.000003164 -0.000024735 -0.000143389 14 6 0.000014439 -0.000119758 -0.000231410 15 1 -0.000011735 -0.000031206 -0.000055827 16 6 0.000029854 -0.000035038 -0.000155236 17 1 0.000002357 -0.000004627 -0.000015496 18 1 0.000006389 0.000000767 -0.000017647 19 1 -0.000005725 0.000032339 -0.000034031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397577 RMS 0.000115678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051603645 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.45038 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.002866 -0.270695 -0.455994 2 8 0 3.169802 -0.259344 0.427032 3 8 0 1.326173 1.268365 -0.526527 4 6 0 -3.221300 0.320551 -0.185171 5 6 0 -2.160154 1.206514 0.014967 6 6 0 -0.867998 0.716104 0.237729 7 6 0 -1.705299 -1.556923 0.045065 8 6 0 -2.991536 -1.059772 -0.173199 9 1 0 -4.225786 0.704035 -0.355139 10 1 0 -2.339057 2.280961 -0.006306 11 1 0 -1.535029 -2.631760 0.055701 12 1 0 -3.819150 -1.749413 -0.334712 13 6 0 -0.634500 -0.673656 0.256960 14 6 0 0.732380 -1.185142 0.516923 15 1 0 0.978486 -1.108580 1.598237 16 6 0 0.301545 1.645176 0.401010 17 1 0 0.078012 2.690814 0.107936 18 1 0 0.708877 1.638435 1.429990 19 1 0 0.840346 -2.259826 0.281650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463422 0.000000 3 O 1.682734 2.577235 0.000000 4 C 5.264488 6.446492 4.657724 0.000000 5 C 4.442374 5.543192 3.528671 1.396788 0.000000 6 C 3.113982 4.158265 2.388193 2.423497 1.399926 7 C 3.956758 5.059271 4.183156 2.424082 2.800783 8 C 5.064254 6.242039 4.918097 1.399367 2.421293 9 H 6.305267 7.498975 5.583198 1.088551 2.157846 10 H 5.056231 6.081814 3.837955 2.157210 1.089447 11 H 4.284059 5.282204 4.872006 3.408471 3.889060 12 H 6.008093 7.186515 5.968092 2.159754 3.407645 13 C 2.761591 3.830573 2.868717 2.806326 2.433356 14 C 1.843073 2.608871 2.731497 4.288547 3.786652 15 H 2.443619 2.625793 3.207083 4.781335 4.209212 16 C 2.701761 3.443076 1.432541 3.809026 2.530102 17 H 3.576817 4.285373 1.995949 4.073023 2.687225 18 H 2.979283 3.265524 2.084699 4.448804 3.228031 19 H 2.419135 3.073992 3.652028 4.834587 4.592345 6 7 8 9 10 6 C 0.000000 7 C 2.429988 0.000000 8 C 2.798573 1.396138 0.000000 9 H 3.409748 3.409538 2.160439 0.000000 10 H 2.161561 3.890198 3.407944 2.483571 0.000000 11 H 3.418517 1.088293 2.155216 4.305404 4.978467 12 H 3.887899 2.156304 1.089327 2.487002 4.306093 13 C 1.409370 1.404162 2.426879 3.894873 3.421197 14 C 2.500779 2.510608 3.789398 5.377072 4.660618 15 H 2.930863 3.133059 4.347579 5.846855 5.006959 16 C 1.502553 3.795729 4.300098 4.685535 2.746436 17 H 2.193459 4.607322 4.854695 4.762815 2.454232 18 H 2.181449 4.237521 4.852175 5.330169 3.430115 19 H 3.431694 2.651482 4.041081 5.903869 5.550700 11 12 13 14 15 11 H 0.000000 12 H 2.479550 0.000000 13 C 2.164631 3.413110 0.000000 14 C 2.728841 4.664773 1.482417 0.000000 15 H 3.319224 5.211935 2.142407 1.111607 0.000000 16 C 4.667379 5.389308 2.504778 2.865267 3.078112 17 H 5.561872 5.924476 3.442316 3.952025 4.179384 18 H 5.015810 5.924079 2.920005 2.967631 2.765337 19 H 2.414911 4.727719 2.166037 1.105421 1.754381 16 17 18 19 16 C 0.000000 17 H 1.108701 0.000000 18 H 1.106691 1.803696 0.000000 19 H 3.943804 5.012002 4.066007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136117 0.6916400 0.5691778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0609805991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787818890894E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000350578 0.000007546 0.000183881 2 8 -0.000260403 0.000190694 0.000311378 3 8 -0.000010156 -0.000107337 -0.000219031 4 6 -0.000030808 0.000029189 0.000186603 5 6 0.000016120 -0.000007487 0.000114280 6 6 -0.000009590 -0.000015520 -0.000054160 7 6 -0.000062836 0.000019095 -0.000078134 8 6 -0.000031178 0.000033258 0.000088329 9 1 0.000013032 -0.000002297 0.000029850 10 1 0.000005449 -0.000005199 0.000016024 11 1 -0.000008828 0.000006898 -0.000013274 12 1 -0.000001270 0.000005291 0.000012105 13 6 -0.000002013 -0.000021720 -0.000124409 14 6 0.000016501 -0.000106837 -0.000202466 15 1 -0.000011460 -0.000027686 -0.000056070 16 6 0.000024896 -0.000030025 -0.000136545 17 1 0.000002015 -0.000004324 -0.000013850 18 1 0.000005142 0.000001014 -0.000015595 19 1 -0.000005190 0.000035448 -0.000028916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350578 RMS 0.000101598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060656507 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.71960 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.009098 -0.270465 -0.454164 2 8 0 3.163417 -0.250595 0.445537 3 8 0 1.325220 1.264177 -0.536780 4 6 0 -3.223603 0.322697 -0.173693 5 6 0 -2.160250 1.206920 0.021773 6 6 0 -0.866952 0.714784 0.234603 7 6 0 -1.707688 -1.556624 0.040543 8 6 0 -2.994858 -1.057856 -0.167896 9 1 0 -4.228913 0.707584 -0.335350 10 1 0 -2.338246 2.281601 0.004843 11 1 0 -1.538371 -2.631657 0.046630 12 1 0 -3.824042 -1.746312 -0.326326 13 6 0 -0.634558 -0.675121 0.249044 14 6 0 0.731808 -1.191092 0.503595 15 1 0 0.975728 -1.127512 1.586452 16 6 0 0.303293 1.643795 0.392690 17 1 0 0.079186 2.688764 0.097678 18 1 0 0.713311 1.639492 1.420644 19 1 0 0.837593 -2.263301 0.256008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463663 0.000000 3 O 1.682154 2.576519 0.000000 4 C 5.273677 6.442526 4.659400 0.000000 5 C 4.448893 5.535825 3.530405 1.396702 0.000000 6 C 3.117176 4.149738 2.387988 2.423683 1.400041 7 C 3.964018 5.059387 4.181955 2.423994 2.800418 8 C 5.073610 6.241180 4.918434 1.399387 2.421106 9 H 6.315337 7.494961 5.585585 1.088540 2.157832 10 H 5.061930 6.072439 3.840506 2.157089 1.089453 11 H 4.290752 5.285394 4.870117 3.408336 3.888704 12 H 6.018305 7.187317 5.968437 2.159774 3.407486 13 C 2.765351 3.826675 2.866902 2.806689 2.433407 14 C 1.842912 2.607801 2.731824 4.289004 3.787692 15 H 2.442641 2.618521 3.217209 4.778661 4.210956 16 C 2.700245 3.431007 1.432606 3.808554 2.529325 17 H 3.575769 4.274730 1.996142 4.071895 2.686391 18 H 2.973535 3.244423 2.084899 4.446927 3.225107 19 H 2.418298 3.081618 3.648204 4.833771 4.591771 6 7 8 9 10 6 C 0.000000 7 C 2.429771 0.000000 8 C 2.798614 1.396075 0.000000 9 H 3.409938 3.409474 2.160488 0.000000 10 H 2.161576 3.889839 3.407777 2.483522 0.000000 11 H 3.418303 1.088302 2.155047 4.305282 4.978116 12 H 3.887932 2.156277 1.089320 2.487088 4.305966 13 C 1.409273 1.404324 2.427209 3.895225 3.421168 14 C 2.502150 2.509815 3.789023 5.377504 4.661929 15 H 2.935476 3.126450 4.341445 5.843731 5.010585 16 C 1.502507 3.796147 4.300113 4.684808 2.744987 17 H 2.193291 4.606462 4.853600 4.761544 2.453238 18 H 2.181517 4.240410 4.852800 5.327058 3.424733 19 H 3.431460 2.650334 4.039861 5.902994 5.550240 11 12 13 14 15 11 H 0.000000 12 H 2.479360 0.000000 13 C 2.164689 3.413402 0.000000 14 C 2.727225 4.663991 1.482558 0.000000 15 H 3.309713 5.203790 2.141574 1.111809 0.000000 16 C 4.668080 5.389314 2.505508 2.869234 3.091500 17 H 5.561112 5.923248 3.442101 3.955245 4.193351 18 H 5.020030 5.924792 2.923497 2.975488 2.784361 19 H 2.413447 4.726228 2.165546 1.105496 1.754759 16 17 18 19 16 C 0.000000 17 H 1.108700 0.000000 18 H 1.106717 1.803697 0.000000 19 H 3.945827 5.012304 4.074754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4162650 0.6910789 0.5688146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634848488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788298019050E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.32D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000305325 0.000007922 0.000177802 2 8 -0.000247276 0.000159659 0.000248378 3 8 -0.000002586 -0.000091681 -0.000182478 4 6 -0.000022758 0.000023534 0.000159303 5 6 0.000018093 -0.000009460 0.000096129 6 6 -0.000011310 -0.000012377 -0.000048310 7 6 -0.000056507 0.000018547 -0.000065052 8 6 -0.000021653 0.000027426 0.000077836 9 1 0.000013921 -0.000003042 0.000025732 10 1 0.000005431 -0.000005271 0.000013479 11 1 -0.000008110 0.000006720 -0.000011099 12 1 0.000000009 0.000004618 0.000010766 13 6 -0.000000963 -0.000018875 -0.000105648 14 6 0.000018461 -0.000094066 -0.000173299 15 1 -0.000011205 -0.000024057 -0.000056399 16 6 0.000020111 -0.000025353 -0.000117787 17 1 0.000001707 -0.000004048 -0.000012130 18 1 0.000003987 0.000001167 -0.000013593 19 1 -0.000004676 0.000038636 -0.000023630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305325 RMS 0.000088076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072628822 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.98883 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.015247 -0.270175 -0.452256 2 8 0 3.156646 -0.241966 0.463941 3 8 0 1.324478 1.260087 -0.546829 4 6 0 -3.225763 0.324774 -0.162210 5 6 0 -2.160227 1.207277 0.028462 6 6 0 -0.865847 0.713460 0.231360 7 6 0 -1.710052 -1.556331 0.036161 8 6 0 -2.998097 -1.055990 -0.162437 9 1 0 -4.231834 0.711032 -0.315571 10 1 0 -2.337285 2.282177 0.015783 11 1 0 -1.541724 -2.631545 0.037804 12 1 0 -3.828843 -1.743280 -0.317660 13 6 0 -0.634590 -0.676574 0.241098 14 6 0 0.731253 -1.197069 0.490039 15 1 0 0.972971 -1.146830 1.574295 16 6 0 0.305013 1.642491 0.384286 17 1 0 0.080287 2.686732 0.087166 18 1 0 0.717525 1.640796 1.411284 19 1 0 0.834844 -2.266571 0.229803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463900 0.000000 3 O 1.681609 2.575783 0.000000 4 C 5.282639 6.438043 4.661270 0.000000 5 C 4.455169 5.528027 3.532268 1.396615 0.000000 6 C 3.120187 4.140939 2.387866 2.423877 1.400158 7 C 3.971221 5.059180 4.180964 2.423899 2.800044 8 C 5.082825 6.239859 4.919006 1.399407 2.420918 9 H 6.325146 7.490359 5.588162 1.088529 2.157817 10 H 5.067356 6.062625 3.843138 2.156966 1.089459 11 H 4.297472 5.288323 4.868440 3.408198 3.888340 12 H 6.028395 7.187622 5.969041 2.159795 3.407325 13 C 2.769031 3.822566 2.865211 2.807050 2.433449 14 C 1.842740 2.606805 2.732147 4.289453 3.788745 15 H 2.441673 2.611532 3.227378 4.776027 4.212879 16 C 2.698702 3.418966 1.432660 3.808073 2.528523 17 H 3.574681 4.264178 1.996316 4.070749 2.685542 18 H 2.967941 3.223594 2.085075 4.444921 3.222048 19 H 2.417468 3.089436 3.644203 4.832936 4.591144 6 7 8 9 10 6 C 0.000000 7 C 2.429555 0.000000 8 C 2.798664 1.396009 0.000000 9 H 3.410134 3.409405 2.160538 0.000000 10 H 2.161591 3.889471 3.407608 2.483467 0.000000 11 H 3.418089 1.088311 2.154876 4.305159 4.977757 12 H 3.887974 2.156251 1.089313 2.487177 4.305837 13 C 1.409173 1.404489 2.427542 3.895574 3.421132 14 C 2.503550 2.508992 3.788624 5.377926 4.663260 15 H 2.940307 3.119641 4.335190 5.840655 5.014464 16 C 1.502464 3.796596 4.300144 4.684058 2.743489 17 H 2.193117 4.605594 4.852495 4.760249 2.452226 18 H 2.181568 4.243314 4.853359 5.323782 3.419160 19 H 3.431171 2.649232 4.038662 5.902099 5.549713 11 12 13 14 15 11 H 0.000000 12 H 2.479170 0.000000 13 C 2.164748 3.413697 0.000000 14 C 2.725557 4.663175 1.482705 0.000000 15 H 3.299830 5.195447 2.140749 1.112008 0.000000 16 C 4.668819 5.389336 2.506276 2.873320 3.105254 17 H 5.560344 5.922008 3.441884 3.958532 4.207687 18 H 5.024297 5.925427 2.927073 2.983683 2.804048 19 H 2.412082 4.724778 2.165053 1.105572 1.755152 16 17 18 19 16 C 0.000000 17 H 1.108702 0.000000 18 H 1.106750 1.803702 0.000000 19 H 3.947829 5.012476 4.083771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4185932 0.6905628 0.5684860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0666598402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Exo IRC.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788701768871E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000261819 0.000007583 0.000170988 2 8 -0.000232056 0.000129735 0.000187519 3 8 0.000003557 -0.000076839 -0.000147960 4 6 -0.000015505 0.000018342 0.000132559 5 6 0.000019427 -0.000011156 0.000078820 6 6 -0.000013229 -0.000009275 -0.000042089 7 6 -0.000050324 0.000018025 -0.000052737 8 6 -0.000012669 0.000021873 0.000066997 9 1 0.000014687 -0.000003713 0.000021724 10 1 0.000005343 -0.000005299 0.000011047 11 1 -0.000007385 0.000006522 -0.000009051 12 1 0.000001245 0.000003987 0.000009361 13 6 -0.000000004 -0.000016207 -0.000087148 14 6 0.000020328 -0.000081509 -0.000143972 15 1 -0.000010972 -0.000020317 -0.000056799 16 6 0.000015556 -0.000021055 -0.000099085 17 1 0.000001436 -0.000003802 -0.000010349 18 1 0.000002927 0.000001226 -0.000011657 19 1 -0.000004179 0.000041880 -0.000018170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261819 RMS 0.000075230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.088960881 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 14.25806 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001362 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.25806 2 -0.07510 -13.98883 3 -0.07505 -13.71960 4 -0.07500 -13.45038 5 -0.07494 -13.18115 6 -0.07486 -12.91192 7 -0.07478 -12.64270 8 -0.07470 -12.37347 9 -0.07460 -12.10425 10 -0.07450 -11.83502 11 -0.07438 -11.56579 12 -0.07426 -11.29657 13 -0.07413 -11.02735 14 -0.07399 -10.75813 15 -0.07385 -10.48891 16 -0.07369 -10.21970 17 -0.07353 -9.95049 18 -0.07336 -9.68129 19 -0.07317 -9.41210 20 -0.07298 -9.14292 21 -0.07278 -8.87374 22 -0.07256 -8.60458 23 -0.07233 -8.33543 24 -0.07209 -8.06628 25 -0.07183 -7.79716 26 -0.07155 -7.52807 27 -0.07125 -7.25903 28 -0.07092 -6.99007 29 -0.07055 -6.72120 30 -0.07014 -6.45241 31 -0.06966 -6.18364 32 -0.06910 -5.91483 33 -0.06845 -5.64596 34 -0.06766 -5.37709 35 -0.06673 -5.10832 36 -0.06562 -4.83981 37 -0.06425 -4.57160 38 -0.06252 -4.30342 39 -0.06030 -4.03530 40 -0.05741 -3.76728 41 -0.05367 -3.49886 42 -0.04898 -3.22998 43 -0.04347 -2.96090 44 -0.03735 -2.69174 45 -0.03091 -2.42254 46 -0.02447 -2.15334 47 -0.01835 -1.88414 48 -0.01287 -1.61493 49 -0.00830 -1.34573 50 -0.00480 -1.07654 51 -0.00238 -0.80737 52 -0.00092 -0.53823 53 -0.00020 -0.26914 54 0.00000 0.00000 55 -0.00015 0.26914 56 -0.00050 0.53827 57 -0.00098 0.80743 58 -0.00151 1.07661 59 -0.00207 1.34580 60 -0.00262 1.61499 61 -0.00315 1.88418 62 -0.00365 2.15338 63 -0.00411 2.42257 64 -0.00455 2.69178 65 -0.00494 2.96098 66 -0.00531 3.23019 67 -0.00564 3.49940 68 -0.00595 3.76861 69 -0.00623 4.03783 70 -0.00649 4.30705 71 -0.00673 4.57626 72 -0.00695 4.84549 73 -0.00716 5.11471 74 -0.00735 5.38393 75 -0.00752 5.65315 76 -0.00768 5.92238 77 -0.00784 6.19161 78 -0.00798 6.46083 79 -0.00811 6.73006 80 -0.00823 6.99929 81 -0.00835 7.26851 82 -0.00846 7.53774 83 -0.00856 7.80696 84 -0.00865 8.07617 85 -0.00874 8.34539 86 -0.00882 8.61460 87 -0.00890 8.88381 88 -0.00897 9.15301 89 -0.00904 9.42221 90 -0.00910 9.69142 91 -0.00917 9.96062 92 -0.00922 10.22982 93 -0.00928 10.49903 94 -0.00933 10.76824 95 -0.00938 11.03745 96 -0.00943 11.30665 97 -0.00948 11.57586 98 -0.00952 11.84506 99 -0.00956 12.11426 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.015247 -0.270175 -0.452256 2 8 0 3.156646 -0.241966 0.463941 3 8 0 1.324478 1.260087 -0.546829 4 6 0 -3.225763 0.324774 -0.162210 5 6 0 -2.160227 1.207277 0.028462 6 6 0 -0.865847 0.713460 0.231360 7 6 0 -1.710052 -1.556331 0.036161 8 6 0 -2.998097 -1.055990 -0.162437 9 1 0 -4.231834 0.711032 -0.315571 10 1 0 -2.337285 2.282177 0.015783 11 1 0 -1.541724 -2.631545 0.037804 12 1 0 -3.828843 -1.743280 -0.317660 13 6 0 -0.634590 -0.676574 0.241098 14 6 0 0.731253 -1.197069 0.490039 15 1 0 0.972971 -1.146830 1.574295 16 6 0 0.305013 1.642491 0.384286 17 1 0 0.080287 2.686732 0.087166 18 1 0 0.717525 1.640796 1.411284 19 1 0 0.834844 -2.266571 0.229803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463900 0.000000 3 O 1.681609 2.575783 0.000000 4 C 5.282639 6.438043 4.661270 0.000000 5 C 4.455169 5.528027 3.532268 1.396615 0.000000 6 C 3.120187 4.140939 2.387866 2.423877 1.400158 7 C 3.971221 5.059180 4.180964 2.423899 2.800044 8 C 5.082825 6.239859 4.919006 1.399407 2.420918 9 H 6.325146 7.490359 5.588162 1.088529 2.157817 10 H 5.067356 6.062625 3.843138 2.156966 1.089459 11 H 4.297472 5.288323 4.868440 3.408198 3.888340 12 H 6.028395 7.187622 5.969041 2.159795 3.407325 13 C 2.769031 3.822566 2.865211 2.807050 2.433449 14 C 1.842740 2.606805 2.732147 4.289453 3.788745 15 H 2.441673 2.611532 3.227378 4.776027 4.212879 16 C 2.698702 3.418966 1.432660 3.808073 2.528523 17 H 3.574681 4.264178 1.996316 4.070749 2.685542 18 H 2.967941 3.223594 2.085075 4.444921 3.222048 19 H 2.417468 3.089436 3.644203 4.832936 4.591144 6 7 8 9 10 6 C 0.000000 7 C 2.429555 0.000000 8 C 2.798664 1.396009 0.000000 9 H 3.410134 3.409405 2.160538 0.000000 10 H 2.161591 3.889471 3.407608 2.483467 0.000000 11 H 3.418089 1.088311 2.154876 4.305159 4.977757 12 H 3.887974 2.156251 1.089313 2.487177 4.305837 13 C 1.409173 1.404489 2.427542 3.895574 3.421132 14 C 2.503550 2.508992 3.788624 5.377926 4.663260 15 H 2.940307 3.119641 4.335190 5.840655 5.014464 16 C 1.502464 3.796596 4.300144 4.684058 2.743489 17 H 2.193117 4.605594 4.852495 4.760249 2.452226 18 H 2.181568 4.243314 4.853359 5.323782 3.419160 19 H 3.431171 2.649232 4.038662 5.902099 5.549713 11 12 13 14 15 11 H 0.000000 12 H 2.479170 0.000000 13 C 2.164748 3.413697 0.000000 14 C 2.725557 4.663175 1.482705 0.000000 15 H 3.299830 5.195447 2.140749 1.112008 0.000000 16 C 4.668819 5.389336 2.506276 2.873320 3.105254 17 H 5.560344 5.922008 3.441884 3.958532 4.207687 18 H 5.024297 5.925427 2.927073 2.983683 2.804048 19 H 2.412082 4.724778 2.165053 1.105572 1.755152 16 17 18 19 16 C 0.000000 17 H 1.108702 0.000000 18 H 1.106750 1.803702 0.000000 19 H 3.947829 5.012476 4.083771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4185932 0.6905628 0.5684860 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11230 -1.07154 -1.00409 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04479 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12337 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.779396 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.699589 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.562170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167085 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123426 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.102357 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206672 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.110837 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848977 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850883 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846065 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853985 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.907030 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611400 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.792100 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.018009 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845720 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863613 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.810684 Mulliken charges: 1 1 S 1.220604 2 O -0.699589 3 O -0.562170 4 C -0.167085 5 C -0.123426 6 C -0.102357 7 C -0.206672 8 C -0.110837 9 H 0.151023 10 H 0.149117 11 H 0.153935 12 H 0.146015 13 C 0.092970 14 C -0.611400 15 H 0.207900 16 C -0.018009 17 H 0.154280 18 H 0.136387 19 H 0.189316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.220604 2 O -0.699589 3 O -0.562170 4 C -0.016062 5 C 0.025691 6 C -0.102357 7 C -0.052738 8 C 0.035178 13 C 0.092970 14 C -0.214185 16 C 0.272658 APT charges: 1 1 S 1.220604 2 O -0.699589 3 O -0.562170 4 C -0.167085 5 C -0.123426 6 C -0.102357 7 C -0.206672 8 C -0.110837 9 H 0.151023 10 H 0.149117 11 H 0.153935 12 H 0.146015 13 C 0.092970 14 C -0.611400 15 H 0.207900 16 C -0.018009 17 H 0.154280 18 H 0.136387 19 H 0.189316 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.220604 2 O -0.699589 3 O -0.562170 4 C -0.016062 5 C 0.025691 6 C -0.102357 7 C -0.052738 8 C 0.035178 13 C 0.092970 14 C -0.214185 16 C 0.272658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0458 Y= -0.9978 Z= -0.6127 Tot= 4.2118 N-N= 3.410666598402D+02 E-N=-6.103374592527D+02 KE=-3.436848243201D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.397 -5.622 95.102 11.361 -2.435 30.588 This type of calculation cannot be archived. It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 7 minutes 50.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 10:55:20 2016.